1-ethyl-N,N-dimethyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-amine

• ChemBase编号: 617554
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c(nn(c1N(C)C)CC)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H18N6/c1-5-20-14(18(2)3)16-12(17-20)10-6-8-15-13-11(10)7-9-19(13)4/h6-9H,5H2,1-4H3
• InChIKey: QLFGBAFKPAQUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-N,N-dimethyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,4-triazol-3-amine
• 别名: 1-ethyl-N,N-dimethyl-3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.743146
• LogD (pH = 7.4): 2.7434175
• Log P: 2.743421
• 摩尔折射率: 101.976 cm^3
• 极化性: 30.364685 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.21
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3