N-[2-(dimethylamino)ethyl]-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 422058
• 分子式: C13H18N8
• 平均质量: 286.33562
• 单一同位素质量: 286.16544262
• SMILES: c1(c2c3c(nc(c2)NCCN(C)C)[nH]cc3)n(nnn1)C
• Canonical SMILES: CN(CCNc1cc(c2nnnn2C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C13H18N8/c1-20(2)7-6-14-11-8-10(13-17-18-19-21(13)3)9-4-5-15-12(9)16-11/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16)
• InChIKey: ZOCLSWJAJWAJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(1-methyl-1,2,3,4-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N,N-dimethyl-N'-[4-(1-methyl-1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.634015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3703558
• LogD (pH = 7.4): -0.6887755
• Log P: 0.71191376
• 摩尔折射率: 106.0448 cm^3
• 极化性: 31.108177 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.09
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5