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

• ChemBase编号: 643825
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1ncccc1C
• InChI: InChI=1S/C17H21N3OS/c1-12-5-3-9-19-14(12)11-20(2)17(21)16-8-7-15(22-16)13-6-4-10-18-13/h3,5,7-9,13,18H,4,6,10-11H2,1-2H3
• InChIKey: BRRUDKCPTYGXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-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): -0.7780622
• LogD (pH = 7.4): 0.420784
• Log P: 2.4421663
• 摩尔折射率: 89.0377 cm^3
• 极化性: 34.132664 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4