3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 659316
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: n1c(nn(c1N(C)C)CC)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: CCn1nc(nc1N(C)C)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C13H17N7/c1-4-20-13(19(2)3)17-12(18-20)9-7-10(14)16-11-8(9)5-6-15-11/h5-7H,4H2,1-3H3,(H3,14,15,16)
• InChIKey: CCVAODUMBYLGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 4-[5-(dimethylamino)-1-ethyl-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.612946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3379476
• LogD (pH = 7.4): 2.353297
• Log P: 2.3534963
• 摩尔折射率: 102.0932 cm^3
• 极化性: 29.735989 Å^3
• 极化表面积: 88.65 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: 2
• Log P: 1.94
• LOG S: -2.84
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3