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

• ChemBase编号: 781518
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S2/c1-9-17-11-8-20(6-4-10(11)14(18-9)19(2)3)15(21)13-12(5-7-24-13)25(16,22)23/h5,7H,4,6,8H2,1-3H3,(H2,16,22,23)
• InChIKey: LETJNVDJSUHYBX-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]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.989106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93618184
• LogD (pH = 7.4): 1.1174986
• Log P: 1.1306627
• 摩尔折射率: 97.4084 cm^3
• 极化性: 36.452858 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: -0.61
• LOG S: -2.77
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3