[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE
Thuốc Gốc
Small Molecule
CTHH: C21H27N5O2
PTK: 381.4714
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27N5O2
Phân tử khối
381.4714
Monoisotopic mass
381.216475133
InChI
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
InChI Key
InChIKey=GEIDRYBJURDUSW-MOPGFXCFSA-N
IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILES
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1
Độ hòa tan
1.72e-01 g/l
logP
0.29
logS
-3.4
pKa (strongest acidic)
15.29
pKa (Strongest Basic)
8.86
PSA
100.35 Å2
Refractivity
108.95 m3·mol-1
Polarizability
40.54 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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