7-(1H-imidazole-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 576795
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1ncc[nH]1)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C15H21N7O/c1-20(2)13-10-5-8-22(14(23)12-16-6-7-17-12)9-11(10)18-15(19-13)21(3)4/h6-7H,5,8-9H2,1-4H3,(H,16,17)
• InChIKey: HJANPCLDKOCCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-imidazole-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(1H-imidazole-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(1H-imidazol-2-ylcarbonyl)-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.814522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39304698
• LogD (pH = 7.4): 0.9263654
• Log P: 0.94196755
• 摩尔折射率: 90.5428 cm^3
• 极化性: 32.265987 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.13
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3