2-(dimethylamino)-7-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 563221
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(n[nH]1)c1ccc(cc1)O)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N6O3/c1-24(2)19-20-16-10-25(8-7-13(16)17(27)21-19)18(28)15-9-14(22-23-15)11-3-5-12(26)6-4-11/h3-6,9,26H,7-8,10H2,1-2H3,(H,22,23)(H,20,21,27)
• InChIKey: QOYXSJZXCMMORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.763588
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.53958035
• LogD (pH = 7.4): 0.55699605
• Log P: 0.5748138
• 摩尔折射率: 105.1846 cm^3
• 极化性: 39.492237 Å^3
• 极化表面积: 113.92 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: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.13
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 3