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

• ChemBase编号: 859771
• 分子式: C16H20N6O5
• 平均质量: 376.3672
• 单一同位素质量: 376.14951777
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2cc(=O)[nH]c(=O)[nH]2)cnn(c1=O)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O5/c1-21-14(24)6-10(8-18-21)22-4-5-27-11(9-22)2-3-17-15(25)12-7-13(23)20-16(26)19-12/h6-8,11H,2-5,9H2,1H3,(H,17,25)(H2,19,20,23,26)
• InChIKey: WVJZNLZHOUGBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.818858
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4791107
• LogD (pH = 7.4): -2.494962
• Log P: -2.4789033
• 摩尔折射率: 96.1864 cm^3
• 极化性: 35.139202 Å^3
• 极化表面积: 132.44 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: 6
• 质子供体: 3
• Log P: -1.9
• LOG S: -1.63
• 极化表面积: 142.18 Å^2
• 可自由旋转的化学键: 5