(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
Thuốc Gốc
Small Molecule
CTHH: C20H16N6S
PTK: 372.446
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H16N6S
Phân tử khối
372.446
Monoisotopic mass
372.115715232
InChI
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
InChI Key
InChIKey=RCYPVQCPYKNSTG-OAHLLOKOSA-N
IUPAC Name
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
Traditional IUPAC Name
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
SMILES
[H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1
Độ hòa tan
1.34e-02 g/l
logP
3.27
logS
-4.5
pKa (strongest acidic)
8.14
pKa (Strongest Basic)
5.5
PSA
87.38 Å2
Refractivity
105.21 m3·mol-1
Polarizability
39.1 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
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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