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

• ChemBase编号: 335134
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)cc1)N
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N5O3S/c1-11-19-15-10-22(9-8-14(15)16(20-11)21(2)3)17(23)12-4-6-13(7-5-12)26(18,24)25/h4-7H,8-10H2,1-3H3,(H2,18,24,25)
• InChIKey: CFBUDJXWGOBVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0251914
• LogD (pH = 7.4): 1.2153473
• Log P: 1.2195653
• 摩尔折射率: 100.5185 cm^3
• 极化性: 37.67441 Å^3
• 极化表面积: 109.49 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: -0.47
• LOG S: -2.85
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3