N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 643449
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)sc(cc1)C1NCCC1
• Canonical SMILES: CC(N(C(=O)c1ccc(s1)C1CCCN1)C)Cc1ncccc1C
• InChI: InChI=1S/C19H25N3OS/c1-13-6-4-10-21-16(13)12-14(2)22(3)19(23)18-9-8-17(24-18)15-7-5-11-20-15/h4,6,8-10,14-15,20H,5,7,11-12H2,1-3H3
• InChIKey: NMCIFNLODLKHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19683018
• LogD (pH = 7.4): 1.0727233
• Log P: 3.0957541
• 摩尔折射率: 98.1559 cm^3
• 极化性: 37.815254 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.8
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5