2-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(trifluoromethyl)pyridine

• ChemBase编号: 657310
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(C)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4/c1-10(2)4-15-21-7-12-8-24(9-14(12)23-15)16-6-13(17(18,19)20)5-11(3)22-16/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: UGYHNHRYIOXRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(trifluoromethyl)pyridine
• 别名: 2-isobutyl-6-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.004148
• LogD (pH = 7.4): 4.157148
• Log P: 4.2484655
• 摩尔折射率: 86.9186 cm^3
• 极化性: 31.435747 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3