2-(dimethylamino)-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 664323
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N(Cc1cscc1)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C19H21N5OS/c1-14-17(10-21-19(22-14)23(2)3)18(25)24(12-16-6-8-26-13-16)11-15-5-4-7-20-9-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: KRWKCNBVVVEGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2044294
• LogD (pH = 7.4): 2.2766223
• Log P: 2.2776437
• 摩尔折射率: 104.7343 cm^3
• 极化性: 38.589626 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.27
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6