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

• ChemBase编号: 696398
• 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)c2ncccc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1ccccn1)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)16-12-8-10-22(25(23,24)21(3)4)11-14(12)18-15(19-16)13-7-5-6-9-17-13/h5-7,9H,8,10-11H2,1-4H3
• InChIKey: PJDWILKIURFMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N,N-dimethyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• IUPAC传统名: 4-(dimethylamino)-N,N-dimethyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• 别名: 4-(dimethylamino)-N,N-dimethyl-2-pyridin-2-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): 1.4016169
• LogD (pH = 7.4): 1.4029213
• Log P: 1.402938
• 摩尔折射率: 108.117 cm^3
• 极化性: 38.06952 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: -0.43
• LOG S: -2.79
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2