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

• ChemBase编号: 346959
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: [nH]1c(=O)c2c(nc1NCC(c1ccccc1)O)CNCC2
• Canonical SMILES: OC(c1ccccc1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2/c20-13(10-4-2-1-3-5-10)9-17-15-18-12-8-16-7-6-11(12)14(21)19-15/h1-5,13,16,20H,6-9H2,(H2,17,18,19,21)
• InChIKey: OJNLLFNCOYAZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107393
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6470068
• LogD (pH = 7.4): -0.9305715
• Log P: -0.32270998
• 摩尔折射率: 79.9186 cm^3
• 极化性: 30.422802 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 4
• Log P: -0.37
• LOG S: -2.28
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4