5-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2,4-diol

• ChemBase编号: 519383
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(cc(nc1)O)O)CC2)N(C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-21(2)15-10-5-6-23(9-12(10)19-17(20-15)22(3)4)16(26)11-8-18-14(25)7-13(11)24/h7-8H,5-6,9H2,1-4H3,(H2,18,24,25)
• InChIKey: RVHTVDBDRFOKNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829602
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.547273
• LogD (pH = 7.4): 2.0442617
• Log P: 2.1025472
• 摩尔折射率: 100.2292 cm^3
• 极化性: 35.79092 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.97
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 3