N-cyclopentyl-N-[(4-methoxynaphthalen-1-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 748285
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(N(Cc1c2c(c(cc1)OC)cccc2)C1CCCC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(C1CCCC1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C23H26N4O2/c1-24-23-25-13-17(14-26-23)22(28)27(18-7-3-4-8-18)15-16-11-12-21(29-2)20-10-6-5-9-19(16)20/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,24,25,26)
• InChIKey: SEKDVRJVDBPZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.811542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4101794
• LogD (pH = 7.4): 3.4102714
• Log P: 3.4102726
• 摩尔折射率: 115.6731 cm^3
• 极化性: 44.296272 Å^3
• 极化表面积: 67.35 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: 2.85
• LOG S: -4.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6