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

• ChemBase编号: 706297
• 分子式: C14H17N5O3S2
• 平均质量: 367.44648
• 单一同位素质量: 367.07728143
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C14H17N5O3S2/c1-18(2)13-9-3-5-19(7-10(9)16-8-17-13)14(20)12-11(4-6-23-12)24(15,21)22/h4,6,8H,3,5,7H2,1-2H3,(H2,15,21,22)
• InChIKey: IFMYNPTVNXYSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3940081
• LogD (pH = 7.4): 0.4049336
• Log P: 0.41497493
• 摩尔折射率: 92.784 cm^3
• 极化性: 34.7013 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: -0.89
• LOG S: -2.43
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3