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

• ChemBase编号: 683873
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCc2c(C1)ncnc2N(C)C)S(=O)(=O)N
• InChI: InChI=1S/C17H21N5O3S/c1-11-4-5-12(26(18,24)25)8-14(11)17(23)22-7-6-13-15(9-22)19-10-20-16(13)21(2)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,24,25)
• InChIKey: PYYWWRPLJKSOPK-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-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9946644
• LogD (pH = 7.4): 1.0146202
• Log P: 1.015515
• 摩尔折射率: 100.9353 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: -0.35
• LOG S: -2.95
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3