N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 862774
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H23N5OS/c1-15-7-8-17(27-15)14-25(11-10-24(2)3)20(26)16-12-22-19(23-13-16)18-6-4-5-9-21-18/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: VHBIUUIDCVKOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22976892
• LogD (pH = 7.4): 2.0126338
• Log P: 3.111464
• 摩尔折射率: 119.0542 cm^3
• 极化性: 41.502537 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7