3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one

• ChemBase编号: 785935
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(=O)c2c(ncn1CCc1cc(c(cc1)O)OC)cccn2
• Canonical SMILES: COc1cc(ccc1O)CCn1cnc2c(c1=O)nccc2
• InChI: InChI=1S/C16H15N3O3/c1-22-14-9-11(4-5-13(14)20)6-8-19-10-18-12-3-2-7-17-15(12)16(19)21/h2-5,7,9-10,20H,6,8H2,1H3
• InChIKey: PDTLHYFCMBUTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]pyrido[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.9450865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6682369
• LogD (pH = 7.4): 1.6672624
• Log P: 1.6684935
• 摩尔折射率: 83.0789 cm^3
• 极化性: 30.511368 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 0.72
• LOG S: -1.98
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4