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

• ChemBase编号: 379335
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc2CNCCc2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-12(9-4-2-1-3-5-9)13-16-11-8-15-7-6-10(11)14(19)17-13/h1-5,12,15,18H,6-8H2,(H,16,17,19)
• InChIKey: ROGXDKALGRJKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958562
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6201177
• LogD (pH = 7.4): -0.9102368
• Log P: -0.37407053
• 摩尔折射率: 71.8302 cm^3
• 极化性: 27.440203 Å^3
• 极化表面积: 73.72 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: 3
• Log P: 1.4
• LOG S: -2.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2