3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 532033
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: N1(C(=O)NCCC1=O)Cc1nc2n(c(=O)c1)cccc2C
• Canonical SMILES: O=C1CCNC(=O)N1Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H14N4O3/c1-9-3-2-6-17-12(20)7-10(16-13(9)17)8-18-11(19)4-5-15-14(18)21/h2-3,6-7H,4-5,8H2,1H3,(H,15,21)
• InChIKey: MIMCBZXWKMANQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• 别名: 3-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.447941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38217607
• LogD (pH = 7.4): -0.38217548
• Log P: -0.3821751
• 摩尔折射率: 77.0299 cm^3
• 极化性: 28.03163 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.79
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2