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

• ChemBase编号: 336239
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1ncccc1O)CC2)N(C)C
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)15-11-7-9-23(10-12(11)19-17(20-15)22(3)4)16(25)14-13(24)6-5-8-18-14/h5-6,8,24H,7,9-10H2,1-4H3
• InChIKey: CYSTZKWSHYBFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.544227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6422476
• LogD (pH = 7.4): 1.9356139
• Log P: 2.039421
• 摩尔折射率: 97.5628 cm^3
• 极化性: 35.15196 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3