5-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol

• ChemBase编号: 531406
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1ncc(nc1)O)CC2)N(C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H19N7O2/c1-25(2)18-13-5-7-26(19(28)14-9-22-16(27)10-21-14)11-15(13)23-17(24-18)12-4-3-6-20-8-12/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,22,27)
• InChIKey: HBRWFWQEBIUOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol
• 别名: 5-{[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.690731
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4031453
• LogD (pH = 7.4): 1.4228203
• Log P: 1.4252629
• 摩尔折射率: 114.599 cm^3
• 极化性: 38.808044 Å^3
• 极化表面积: 108.23 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: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.87
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 3