N-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase编号: 543805
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1n[nH]c(n1)c1ccc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)cc1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2ccc(cc2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N8/c1-3-13(18-24-26-27-25-18)4-2-12(1)16-11-17(22-14-5-8-20-9-6-14)23-19-15(16)7-10-21-19/h1-4,7,10-11,14,20H,5-6,8-9H2,(H2,21,22,23)(H,24,25,26,27)
• InChIKey: UNJPATGCHDOFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC传统名: N-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• 别名: N-piperidin-4-yl-4-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 4.283263
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.49884546
• LogD (pH = 7.4): 0.09069465
• Log P: 0.10435573
• 摩尔折射率: 118.1023 cm^3
• 极化性: 41.423523 Å^3
• 极化表面积: 107.2 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: 5
• 质子供体: 4
• Log P: 2.5
• LOG S: -2.96
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 4