4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 786590
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NCCOC)[nH]cc2)C
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C16H19N9O/c1-9-14(10(2)25(22-9)16-20-23-24-21-16)12-8-13(17-6-7-26-3)19-15-11(12)4-5-18-15/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19)(H,20,21,23,24)
• InChIKey: LJFTUHANMZTDIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.919326
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.79619026
• LogD (pH = 7.4): -0.10184506
• Log P: 0.71288574
• 摩尔折射率: 101.464 cm^3
• 极化性: 37.28611 Å^3
• 极化表面积: 122.22 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: 6
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 122.22 Å^2
• 可自由旋转的化学键: 6