7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 834951
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: c1(S(=O)(=O)N2Cc3c(c(nc(n3)N(C)C)N(C)C)CC2)nc(n(c1)C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1cn(c(n1)C)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-11-17-14(10-22(11)6)26(24,25)23-8-7-12-13(9-23)18-16(21(4)5)19-15(12)20(2)3/h10H,7-9H2,1-6H3
• InChIKey: HGJCYRGCMIEOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7282811
• LogD (pH = 7.4): 1.2477659
• Log P: 1.2610115
• 摩尔折射率: 103.796 cm^3
• 极化性: 38.264843 Å^3
• 极化表面积: 87.46 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: 0
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3