2-(dimethylamino)-4-methyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 712168
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(c(C(=O)NCCOc2ccccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCOc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-12-14(11-18-16(19-12)20(2)3)15(21)17-9-10-22-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,21)
• InChIKey: XUUXGMBMMDSNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(2-phenoxyethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6853079
• LogD (pH = 7.4): 1.6862888
• Log P: 1.6863015
• 摩尔折射率: 86.2157 cm^3
• 极化性: 31.924194 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: 2.63
• LOG S: -3.64
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6