2-amino-3-ethyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 475290
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1sc(nc1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H18N6OS/c1-2-25-16-15(24-19(25)20)8-13(9-21-16)17(26)22-10-14-11-23-18(27-14)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,24)(H,22,26)
• InChIKey: MFSKMXYXAJTCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.137177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4240115
• LogD (pH = 7.4): 2.4594216
• Log P: 2.4598937
• 摩尔折射率: 115.265 cm^3
• 极化性: 40.148987 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.16
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5