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

• ChemBase编号: 759724
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)ncnc2N(C)C)S(=O)(=O)N
• InChI: InChI=1S/C17H21N5O4S/c1-21(2)16-12-6-7-22(9-14(12)19-10-20-16)17(23)13-8-11(27(18,24)25)4-5-15(13)26-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,24,25)
• InChIKey: AWNOJQKEERDLTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.230858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3235725
• LogD (pH = 7.4): 0.3435859
• Log P: 0.34442228
• 摩尔折射率: 102.3573 cm^3
• 极化性: 38.465622 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.11
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 4