1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one

• ChemBase编号: 665028
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CO)CC2)N(C)C
• Canonical SMILES: OCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-20(2)17-13-8-9-21(15(23)11-22)10-14(13)18-16(19-17)12-6-4-3-5-7-12/h3-7,22H,8-11H2,1-2H3
• InChIKey: HYEIYFGTASTZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• 别名: 2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.6307535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8259124
• LogD (pH = 7.4): 1.8599956
• Log P: 1.8604482
• 摩尔折射率: 100.179 cm^3
• 极化性: 33.932198 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3