4-(dimethylamino)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase编号: 592384
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)c2ccncc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1ccncc1)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)16-13-7-10-22(25(23,24)21(3)4)11-14(13)18-15(19-16)12-5-8-17-9-6-12/h5-6,8-9H,7,10-11H2,1-4H3
• InChIKey: VIRIVQASIODHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• IUPAC传统名: 4-(dimethylamino)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• 别名: 4-(dimethylamino)-N,N-dimethyl-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9894592
• LogD (pH = 7.4): 1.0154836
• Log P: 1.0158248
• 摩尔折射率: 108.489 cm^3
• 极化性: 38.061348 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.63
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2