2-(dimethylamino)-7-(2-hydroxypropanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 568369
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)C(O)C
• InChI: InChI=1S/C12H18N4O3/c1-7(17)11(19)16-5-4-8-9(6-16)13-12(15(2)3)14-10(8)18/h7,17H,4-6H2,1-3H3,(H,13,14,18)
• InChIKey: QRYADZPCOFYZMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5462519
• LogD (pH = 7.4): -1.4919688
• Log P: -1.48154
• 摩尔折射率: 70.4002 cm^3
• 极化性: 26.125242 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.82
• LOG S: -1.75
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2