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

• ChemBase编号: 589769
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: c12c(nc(nc1CN(C(=O)c1c(cc(n3nnnc3)cc1)O)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-11-20-15-9-25(7-6-13(15)17(21-11)24(2)3)18(28)14-5-4-12(8-16(14)27)26-10-19-22-23-26/h4-5,8,10,27H,6-7,9H2,1-3H3
• InChIKey: RESHYMVTYMRYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.995999
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6894706
• LogD (pH = 7.4): 1.7841331
• Log P: 1.8850037
• 摩尔折射率: 107.2764 cm^3
• 极化性: 38.331768 Å^3
• 极化表面积: 113.16 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: -0.16
• LOG S: -2.57
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 3