N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 469153
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C17H17N3OS/c1-18-16-14(7-5-9-19-16)17(21)20(2)11-13-10-12-6-3-4-8-15(12)22-13/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: QDYMIZBTKGXGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.861103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2868552
• LogD (pH = 7.4): 3.5001352
• Log P: 3.5037389
• 摩尔折射率: 91.017 cm^3
• 极化性: 34.686996 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3