N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 680547
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(nc(nc1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1C)C)CC1CCCO1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-15(10-17-13(2)18-12)16(21)20(8-7-19(3)4)11-14-6-5-9-22-14/h10,14H,5-9,11H2,1-4H3
• InChIKey: VDXMJVMJANKHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5604427
• LogD (pH = 7.4): -0.7774129
• Log P: 0.32188246
• 摩尔折射率: 87.0838 cm^3
• 极化性: 32.97978 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6