3-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 674582
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H14N4O3/c1-9-3-5-17-11(6-9)16-10(7-13(17)20)8-18-12(19)2-4-15-14(18)21/h3,5-7H,2,4,8H2,1H3,(H,15,21)
• InChIKey: OTIUCMRAULBPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• 别名: 3-[(8-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): -0.53436553
• LogD (pH = 7.4): -0.5343647
• Log P: -0.5343643
• 摩尔折射率: 76.9548 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