1,3-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 794234
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(CN1CCOCC1)C)C
• Canonical SMILES: CC(NC(=O)c1cc(=O)n(c(=O)n1C)C)CN1CCOCC1
• InChI: InChI=1S/C14H22N4O4/c1-10(9-18-4-6-22-7-5-18)15-13(20)11-8-12(19)17(3)14(21)16(11)2/h8,10H,4-7,9H2,1-3H3,(H,15,20)
• InChIKey: QFIDFADCFWVACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-(1-methyl-2-morpholin-4-ylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.034329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1397312
• LogD (pH = 7.4): -1.192793
• Log P: -1.1468598
• 摩尔折射率: 81.2993 cm^3
• 极化性: 30.757072 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.19
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4