3-(2-amino-1,3-thiazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 581797
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C18H19N5OS/c19-18-20-13(11-25-18)6-7-16(24)23-9-8-14-15(10-23)22-17(21-14)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,19,20)(H,21,22)
• InChIKey: QIRWWKMQYCBWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 4-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.740057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2306005
• LogD (pH = 7.4): 1.5225848
• Log P: 1.5274385
• 摩尔折射率: 107.9848 cm^3
• 极化性: 37.434036 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4