N-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 533778
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC1CCCO1)C
• InChI: InChI=1S/C16H26N4O4/c1-17(2)7-8-20(11-12-6-5-9-24-12)15(22)13-10-14(21)19(4)16(23)18(13)3/h10,12H,5-9,11H2,1-4H3
• InChIKey: QBSJWJLBZFOVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,6-dioxo-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.556899
• LogD (pH = 7.4): -1.8015023
• Log P: -0.7026693
• 摩尔折射率: 90.9574 cm^3
• 极化性: 34.414593 Å^3
• 极化表面积: 73.4 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: -0.54
• LOG S: -2.52
• 极化表面积: 76.78 Å^2
• 可自由旋转的化学键: 6