2-(dimethylamino)-N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 402324
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N(CC2CCOCC2)CC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)N(C)C)CC1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-5-20(11-13-6-8-22-9-7-13)15(21)14-10-17-16(19(3)4)18-12(14)2/h10,13H,5-9,11H2,1-4H3
• InChIKey: NVJAWVJWSHGSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-ethyl-4-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0435523
• LogD (pH = 7.4): 1.0445105
• Log P: 1.0445228
• 摩尔折射率: 88.6023 cm^3
• 极化性: 32.67502 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5