7-(2,1,3-benzothiadiazole-4-sulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 357735
• 分子式: C15H16N6O2S2
• 平均质量: 376.45654
• 单一同位素质量: 376.07761578
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1cccc2c1nsn2)C
• InChI: InChI=1S/C15H16N6O2S2/c1-20(2)15-10-6-7-21(8-12(10)16-9-17-15)25(22,23)13-5-3-4-11-14(13)19-24-18-11/h3-5,9H,6-8H2,1-2H3
• InChIKey: FSKZIEZZGOPJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7753824
• LogD (pH = 7.4): 1.7948285
• Log P: 1.7950823
• 摩尔折射率: 97.2981 cm^3
• 极化性: 37.55024 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 2