N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 711043
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(nccc1)N(C)C)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H23N3OS/c1-17(2)12-18(17,14-8-6-10-23-14)16(22)20-11-13-7-5-9-19-15(13)21(3)4/h5-10H,11-12H2,1-4H3,(H,20,22)
• InChIKey: FZEWLLDJHRUTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6262996
• LogD (pH = 7.4): 3.3437757
• Log P: 3.372252
• 摩尔折射率: 94.4692 cm^3
• 极化性: 35.86241 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5