3-[(2,6-dimethoxyphenyl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 570245
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1Cn1cnc2c(c1=O)cncc2)OC
• InChI: InChI=1S/C16H15N3O3/c1-21-14-4-3-5-15(22-2)12(14)9-19-10-18-13-6-7-17-8-11(13)16(19)20/h3-8,10H,9H2,1-2H3
• InChIKey: IBRFBCIBMTZCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dimethoxyphenyl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(2,6-dimethoxyphenyl)methyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-(2,6-dimethoxybenzyl)pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1388549
• LogD (pH = 7.4): 1.1398631
• Log P: 1.139876
• 摩尔折射率: 83.1782 cm^3
• 极化性: 30.571371 Å^3
• 极化表面积: 64.02 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.4
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 4