4-{5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 583097
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C20H22N6O2/c1-12-21-18-11-26(9-8-15(18)19(22-12)25(2)3)20(28)17-10-16(23-24-17)13-4-6-14(27)7-5-13/h4-7,10,27H,8-9,11H2,1-3H3,(H,23,24)
• InChIKey: LOINZAKHQRMTDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.302224
• LogD (pH = 7.4): 2.4856179
• Log P: 2.4965715
• 摩尔折射率: 108.6706 cm^3
• 极化性: 40.705147 Å^3
• 极化表面积: 98.24 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: 2
• Log P: 0.0
• LOG S: -2.69
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3