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

• ChemBase编号: 639151
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1sc3c(c1)cccc3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H19N5OS/c1-3-24-17-15(22-19(24)20)9-13(10-21-17)18(25)23(2)11-14-8-12-6-4-5-7-16(12)26-14/h4-10H,3,11H2,1-2H3,(H2,20,22)
• InChIKey: NDWMTVMGUAALSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8404274
• LogD (pH = 7.4): 2.8755631
• Log P: 2.8760314
• 摩尔折射率: 103.1918 cm^3
• 极化性: 40.100204 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.96
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4