2-(dimethylamino)-N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 773465
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)CCCOC)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-7-9-17(10-8-15)14-24(11-6-12-26-5)19(25)18-13-21-20(23(3)4)22-16(18)2/h7-10,13H,6,11-12,14H2,1-5H3
• InChIKey: CKEMQOYKELGWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(3-methoxypropyl)-4-methyl-N-(4-methylbenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.51584
• LogD (pH = 7.4): 2.5167944
• Log P: 2.5168066
• 摩尔折射率: 106.1229 cm^3
• 极化性: 39.21685 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8