N-methyl-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 691918
• 分子式: C16H16F3N5
• 平均质量: 335.3269496
• 单一同位素质量: 335.1357802
• SMILES: c1(nc(c2c3c(nc(c2)NC)[nH]cc3)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H16F3N5/c1-8(2)11-7-12(23-15(22-11)16(17,18)19)10-6-13(20-3)24-14-9(10)4-5-21-14/h4-8H,1-3H3,(H2,20,21,24)
• InChIKey: CTRCJGYFFGNSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.839848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.338546
• LogD (pH = 7.4): 4.4702024
• Log P: 4.4721785
• 摩尔折射率: 86.3035 cm^3
• 极化性: 32.538437 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3