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

• ChemBase编号: 675239
• 分子式: C16H17F3N4O2S
• 平均质量: 386.3919896
• 单一同位素质量: 386.10243146
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N4O2S/c1-22(2)15-11-7-8-23(9-13(11)20-10-21-15)26(24,25)14-6-4-3-5-12(14)16(17,18)19/h3-6,10H,7-9H2,1-2H3
• InChIKey: XEKTYPGOXBTSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[2-(trifluoromethyl)benzenesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-[2-(trifluoromethyl)benzenesulfonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-{[2-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5096018
• LogD (pH = 7.4): 2.529048
• Log P: 2.5293016
• 摩尔折射率: 92.7894 cm^3
• 极化性: 34.228413 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2