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

• ChemBase编号: 728016
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N6O2S/c1-9-14(10(2)19-18-9)24(22,23)21-7-6-12-13(8-21)16-11(3)17-15(12)20(4)5/h6-8H2,1-5H3,(H,18,19)
• InChIKey: WHGAQSFYGNWWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.974726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92036414
• LogD (pH = 7.4): 1.1031834
• Log P: 1.1062855
• 摩尔折射率: 94.8687 cm^3
• 极化性: 35.193077 Å^3
• 极化表面积: 95.08 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: 1
• Log P: 1.4
• LOG S: -2.95
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2