N-[(4-methoxynaphthalen-1-yl)methyl]-N,2-bis(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 684289
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N(Cc1c2c(c(cc1)OC)cccc2)C(C)C)c1cnc(nc1)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)c1cnc(nc1)C(C)C)C(C)C
• InChI: InChI=1S/C23H27N3O2/c1-15(2)22-24-12-18(13-25-22)23(27)26(16(3)4)14-17-10-11-21(28-5)20-9-7-6-8-19(17)20/h6-13,15-16H,14H2,1-5H3
• InChIKey: KUUYMULMAUSKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-N,2-bis(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N,2-diisopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]pyrimidine-5-carboxamide
• 别名: N,2-diisopropyl-N-[(4-methoxy-1-naphthyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 112.1133 cm^3
• 极化性: 43.82364 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.280098
• LogD (pH = 7.4): 4.2801056
• Log P: 4.280106

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.45