4-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 651327
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(nc(nc1)C(C)C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)18-21-13-17(15(3)22-18)19(24)20-11-8-12-23(4)16-9-6-5-7-10-16/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,20,24)
• InChIKey: DTZXGGHTQUZNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.572947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.756025
• LogD (pH = 7.4): 3.0198755
• Log P: 3.0245287
• 摩尔折射率: 98.4977 cm^3
• 极化性: 36.687298 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7