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

• ChemBase编号: 507416
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n1c(nn(c1N(C)C)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: CN(c1nc(nn1C)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C13H16N6/c1-17(2)13-15-11(16-19(13)4)9-5-7-14-12-10(9)6-8-18(12)3/h5-8H,1-4H3
• InChIKey: FVUTUOKMPMYXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-amine
• IUPAC传统名: N,N,2-trimethyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,4-triazol-3-amine
• 别名: N,N,1-trimethyl-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): 2.3933556
• LogD (pH = 7.4): 2.3936334
• Log P: 2.393637
• 摩尔折射率: 97.2274 cm^3
• 极化性: 28.521585 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.85
• LOG S: -2.65
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2