2-cyclopropyl-N-[cyclopropyl(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 566890
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N(C(=O)c1cnc(nc1)C1CC1)C(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H21N3O2/c1-24-16-8-6-13(7-9-16)17(12-2-3-12)22-19(23)15-10-20-18(21-11-15)14-4-5-14/h6-12,14,17H,2-5H2,1H3,(H,22,23)
• InChIKey: BYLWTFHOHLTJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[cyclopropyl(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[cyclopropyl(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[cyclopropyl(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.265799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.627099
• LogD (pH = 7.4): 2.6271055
• Log P: 2.627106
• 摩尔折射率: 91.409 cm^3
• 极化性: 34.841328 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6