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

• ChemBase编号: 366488
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nnc(s1)CC)c2)N)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C14H17N7OS/c1-3-10-19-20-11(23-10)7-17-13(22)8-5-9-12(16-6-8)21(4-2)14(15)18-9/h5-6H,3-4,7H2,1-2H3,(H2,15,18)(H,17,22)
• InChIKey: WNCKKUWQAAGJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2800502
• LogD (pH = 7.4): 0.3152351
• Log P: 0.3157043
• 摩尔折射率: 88.8967 cm^3
• 极化性: 32.687977 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.97
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5