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

• ChemBase编号: 374874
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12c(nc(nc1CN(C(=O)C(O)CC)CC2)C)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)O
• InChI: InChI=1S/C14H22N4O2/c1-5-12(19)14(20)18-7-6-10-11(8-18)15-9(2)16-13(10)17(3)4/h12,19H,5-8H2,1-4H3
• InChIKey: OXBFEUGXLRBPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
• 别名: 1-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxo-2-butanol

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): 0.8403533
• LogD (pH = 7.4): 1.0317307
• Log P: 1.0348134
• 摩尔折射率: 78.4102 cm^3
• 极化性: 29.133747 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: 0.4
• LOG S: -1.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3