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

• ChemBase编号: 375498
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ncnc(c2)N2CCOCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H20N6O4/c1-20-12(8-14(23)21(2)16(20)25)15(24)17-9-11-7-13(19-10-18-11)22-3-5-26-6-4-22/h7-8,10H,3-6,9H2,1-2H3,(H,17,24)
• InChIKey: BHCJVSKNBQHCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413042
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0221075
• LogD (pH = 7.4): -0.997467
• Log P: -0.9971433
• 摩尔折射率: 94.3582 cm^3
• 极化性: 34.539192 Å^3
• 极化表面积: 107.97 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: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.91
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 4