4-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 361360
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n1c(n(nc1c1c2c(nc(c1)N)[nH]cc2)C)N1CCCCC1
• Canonical SMILES: Nc1cc(c2nn(c(n2)N2CCCCC2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H19N7/c1-21-15(22-7-3-2-4-8-22)19-14(20-21)11-9-12(16)18-13-10(11)5-6-17-13/h5-6,9H,2-4,7-8H2,1H3,(H3,16,17,18)
• InChIKey: LCRGUTKDNYUQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[1-methyl-5-(1-piperidinyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.612953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7834625
• LogD (pH = 7.4): 2.7988255
• Log P: 2.799025
• 摩尔折射率: 109.4866 cm^3
• 极化性: 32.69076 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.22
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 2