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

• ChemBase编号: 366371
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(O)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)O
• InChI: InChI=1S/C19H24N4O2/c1-4-16(24)19(25)23-11-10-14-15(12-23)20-17(21-18(14)22(2)3)13-8-6-5-7-9-13/h5-9,16,24H,4,10-12H2,1-3H3
• InChIKey: SULMOMKXGSEJKF-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-hydroxybutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
• 别名: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.179201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.843636
• LogD (pH = 7.4): 2.8777
• Log P: 2.878153
• 摩尔折射率: 109.1969 cm^3
• 极化性: 37.614525 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4