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

• ChemBase编号: 497071
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H20N6O2S/c1-22(2)18-16-8-11-23(12-17(16)19-13-20-18)27(25,26)15-6-4-14(5-7-15)24-10-3-9-21-24/h3-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: YKKGWZKDLGPCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7175148
• LogD (pH = 7.4): 1.7370173
• Log P: 1.7372718
• 摩尔折射率: 105.1774 cm^3
• 极化性: 40.106514 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 1.6
• LOG S: -3.37
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3