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

• ChemBase编号: 695023
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cc3c(nsn3)cc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H17N7OS/c1-3-24-15-14(20-17(24)18)7-11(8-19-15)16(25)23(2)9-10-4-5-12-13(6-10)22-26-21-12/h4-8H,3,9H2,1-2H3,(H2,18,20)
• InChIKey: XUEFYWRCDNRKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9755913
• LogD (pH = 7.4): 2.010728
• Log P: 2.0111964
• 摩尔折射率: 100.55 cm^3
• 极化性: 38.407673 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.58
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4