2-cyclopropyl-N-[(2-methoxynaphthalen-1-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 665035
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c2c(ccc1OC)cccc2)CNC(=O)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cnc(nc1)C1CC1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-25-18-9-8-13-4-2-3-5-16(13)17(18)12-23-20(24)15-10-21-19(22-11-15)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3,(H,23,24)
• InChIKey: FTDKYQSNCGJJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(2-methoxynaphthalen-1-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(2-methoxynaphthalen-1-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(2-methoxy-1-naphthyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8137991
• LogD (pH = 7.4): 2.813805
• Log P: 2.813806
• 摩尔折射率: 96.247 cm^3
• 极化性: 37.550667 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.96
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5