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

• ChemBase编号: 858984
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCC1CN(C(C)C)CCO1)C
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O4/c1-11(2)20-7-8-24-12(10-20)5-6-17-15(22)13-9-14(21)19(4)16(23)18(13)3/h9,11-12H,5-8,10H2,1-4H3,(H,17,22)
• InChIKey: QNEGVOCLSLUEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8985884
• LogD (pH = 7.4): -1.1800357
• Log P: -0.67032504
• 摩尔折射率: 90.5835 cm^3
• 极化性: 34.414593 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.95
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5