2-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 623669
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: N(C(=O)c1cnc(nc1)C1CC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cnc(nc1)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4OS/c1-14-2-5-18(26-14)13-24(12-15-6-8-21-9-7-15)20(25)17-10-22-19(23-11-17)16-3-4-16/h2,5-11,16H,3-4,12-13H2,1H3
• InChIKey: UHIOBPBTIYCOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2106836
• LogD (pH = 7.4): 3.3195508
• Log P: 3.321182
• 摩尔折射率: 102.6322 cm^3
• 极化性: 38.480644 Å^3
• 极化表面积: 58.98 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: 1.22
• LOG S: -1.6
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6