N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 443165
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1c[nH]c(=O)[nH]c1=O)C1CCN(CC1)C
• InChI: InChI=1S/C15H24N4O4/c1-18-7-4-11(5-8-18)19(6-3-9-23-2)14(21)12-10-16-15(22)17-13(12)20/h10-11H,3-9H2,1-2H3,(H2,16,17,20,22)
• InChIKey: CQOMDTLITCKYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.09571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.457323
• LogD (pH = 7.4): -2.715956
• Log P: -2.012064
• 摩尔折射率: 85.0192 cm^3
• 极化性: 32.58499 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.98
• LOG S: -2.04
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6