3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 547390
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(ccs1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1sccc1C)CCc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-9-13-26-18(15)20(25)23-14-16-6-5-11-22-19(16)24(2)12-8-17-7-3-4-10-21-17/h3-7,9-11,13H,8,12,14H2,1-2H3,(H,23,25)
• InChIKey: SYSFZDKZYNSITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 3-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.721541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5436034
• LogD (pH = 7.4): 3.4780452
• Log P: 3.5084524
• 摩尔折射率: 105.7949 cm^3
• 极化性: 39.40319 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7