2-cyclopropyl-N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 316413
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ncccc2)c(nc(nc1)C1CC1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N(Cc1ccco1)Cc1ccccn1)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-14-18(11-22-19(23-14)15-7-8-15)20(25)24(13-17-6-4-10-26-17)12-16-5-2-3-9-21-16/h2-6,9-11,15H,7-8,12-13H2,1H3
• InChIKey: OZUFEOYNKRCAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(2-furylmethyl)-4-methyl-N-(pyridin-2-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): 2.1342604
• LogD (pH = 7.4): 2.1518857
• Log P: 2.1521153
• 摩尔折射率: 97.1462 cm^3
• 极化性: 36.699608 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6