[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H19N5O3
PTK: 377.3966
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H19N5O3
Phân tử khối
377.3966
Monoisotopic mass
377.148789499
InChI
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChI Key
InChIKey=PAIQRYUOBBCBSE-UHFFFAOYSA-N
IUPAC Name
2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
Traditional IUPAC Name
[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
SMILES
CC1=CC(NC2=NC(NC3=CC=C(CC(O)=O)C=C3)=NC=C2C(N)=O)=CC=C1
Độ hòa tan
2.19e-02 g/l
logP
3.64
logS
-4.2
pKa (strongest acidic)
3.27
pKa (Strongest Basic)
3.95
PSA
130.23 Å2
Refractivity
105.38 m3·mol-1
Polarizability
39.47 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
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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