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

• ChemBase编号: 855910
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c(ccc1)OC)c(ccc2)C
• Canonical SMILES: COc1cccn(c1=O)Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H15N3O3/c1-11-5-3-8-19-14(20)9-12(17-15(11)19)10-18-7-4-6-13(22-2)16(18)21/h3-9H,10H2,1-2H3
• InChIKey: MHJUJXNBULVGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyridin-2-one
• 别名: 2-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7138963
• LogD (pH = 7.4): 0.7138976
• Log P: 0.7138976
• 摩尔折射率: 86.0483 cm^3
• 极化性: 30.660933 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.2
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3