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

• ChemBase编号: 597119
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1sc(nc1C)CCC)c2)N)CC
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H22N6OS/c1-4-6-14-21-10(3)13(25-14)9-20-16(24)11-7-12-15(19-8-11)23(5-2)17(18)22-12/h7-8H,4-6,9H2,1-3H3,(H2,18,22)(H,20,24)
• InChIKey: QEADMXAAUMJVNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7978116
• LogD (pH = 7.4): 1.8341786
• Log P: 1.8346628
• 摩尔折射率: 98.4235 cm^3
• 极化性: 37.1 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.28
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6