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

• ChemBase编号: 678653
• 分子式: C19H20F3N5
• 平均质量: 375.3908096
• 单一同位素质量: 375.16708033
• SMILES: c12nc(cc(c3nc(cc(C(F)(F)F)c3)C)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: Cc1cc(cc(n1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c1-11-8-12(19(20,21)22)9-16(25-11)15-10-17(26-13-2-5-23-6-3-13)27-18-14(15)4-7-24-18/h4,7-10,13,23H,2-3,5-6H2,1H3,(H2,24,26,27)
• InChIKey: ALAPYRXWJUOSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6448095
• LogD (pH = 7.4): 0.25906256
• Log P: 2.7574131
• 摩尔折射率: 98.7764 cm^3
• 极化性: 37.861126 Å^3
• 极化表面积: 65.63 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: 3
• Log P: 3.28
• LOG S: -3.73
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3