4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine
Thuốc Gốc
Small Molecule
CTHH: C25H30ClN5O
PTK: 451.992
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
451.992
Monoisotopic mass
451.213888314
InChI
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
InChI Key
InChIKey=CJSSYVIHFXDFFC-UHFFFAOYSA-N
IUPAC Name
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
Traditional IUPAC Name
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
SMILES
CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl
Độ hòa tan
6.03e-03 g/l
logP
4.64
logS
-4.9
pKa (strongest acidic)
13.61
pKa (Strongest Basic)
9.88
PSA
76.3 Å2
Refractivity
130.63 m3·mol-1
Polarizability
50.03 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
2
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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