N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 864351
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCCC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)N(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-5-6-14-25(15-10-13-18-11-8-7-9-12-18)20(26)19-16-22-21(24(3)4)23-17(19)2/h7-9,11-12,16H,5-6,14-15H2,1-4H3
• InChIKey: IQPCUBQNDYTFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7871835
• LogD (pH = 7.4): 3.788132
• Log P: 3.788144
• 摩尔折射率: 104.6783 cm^3
• 极化性: 39.33966 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8