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

• ChemBase编号: 474864
• 分子式: C18H13F3N6
• 平均质量: 370.3312296
• 单一同位素质量: 370.11537911
• SMILES: c12nc(cc(c3nc(C(F)(F)F)ccn3)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: FC(c1ccnc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C18H13F3N6/c19-18(20,21)14-5-8-24-17(26-14)13-9-15(27-16-12(13)4-7-23-16)25-10-11-3-1-2-6-22-11/h1-9H,10H2,(H2,23,25,27)
• InChIKey: DUWZLBGRTRUOBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7151616
• LogD (pH = 7.4): 3.7367234
• Log P: 3.7370033
• 摩尔折射率: 105.0581 cm^3
• 极化性: 35.14062 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.85
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4