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

• ChemBase编号: 531377
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(sc1)CSC)c2)N)CC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H18N6OS2/c1-3-21-13-11(20-15(21)16)4-9(5-17-13)14(22)18-6-10-7-24-12(19-10)8-23-2/h4-5,7H,3,6,8H2,1-2H3,(H2,16,20)(H,18,22)
• InChIKey: AEYAHOMZWIMSRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.135785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0850922
• LogD (pH = 7.4): 1.1203254
• Log P: 1.1207952
• 摩尔折射率: 96.778 cm^3
• 极化性: 36.658005 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: 0.82
• LOG S: -3.07
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6