N-[2-(dimethylamino)ethyl]-5-(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 611381
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: s1c(C2N(Cc3c(nccc3)NC)CCC2)ccc1C(=O)NCCN(C)C
• Canonical SMILES: CNc1ncccc1CN1CCCC1c1ccc(s1)C(=O)NCCN(C)C
• InChI: InChI=1S/C20H29N5OS/c1-21-19-15(6-4-10-22-19)14-25-12-5-7-16(25)17-8-9-18(27-17)20(26)23-11-13-24(2)3/h4,6,8-10,16H,5,7,11-14H2,1-3H3,(H,21,22)(H,23,26)
• InChIKey: LWDSLZRTIZCDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1-{[2-(methylamino)pyridin-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(1-{[2-(methylamino)-3-pyridinyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.936396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8311596
• LogD (pH = 7.4): 0.592571
• Log P: 2.0925252
• 摩尔折射率: 113.4431 cm^3
• 极化性: 42.40032 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8