2-amino-3-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 399025
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n(c(nc1)SC)C)c2)N)CC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H19N7OS/c1-4-22-12-11(20-14(22)16)5-9(6-17-12)13(23)18-7-10-8-19-15(24-3)21(10)2/h5-6,8H,4,7H2,1-3H3,(H2,16,20)(H,18,23)
• InChIKey: LMKQBFQRVZDOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85116655
• LogD (pH = 7.4): 0.97973543
• Log P: 0.9815655
• 摩尔折射率: 95.1321 cm^3
• 极化性: 35.603123 Å^3
• 极化表面积: 103.65 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: 0.15
• LOG S: -3.05
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5