2-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 826331
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C13H13N3O2/c17-9-3-1-8(2-4-9)12-15-11-7-14-6-5-10(11)13(18)16-12/h1-4,14,17H,5-7H2,(H,15,16,18)
• InChIKey: RSNNFANIDNGRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.892509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1880891
• LogD (pH = 7.4): -0.48024866
• Log P: -0.061606206
• 摩尔折射率: 68.4215 cm^3
• 极化性: 25.5774 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -1.79
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1