N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 686129
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n12c(nnc1CCCCC2)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: C1CCn2c(CC1)nnc2CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H18N6/c1-2-4-13-19-20-14(21(13)9-3-1)10-17-12-6-5-11-7-8-16-15(11)18-12/h5-8H,1-4,9-10H2,(H2,16,17,18)
• InChIKey: PNJMKSUAYSGITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.504039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8443871
• LogD (pH = 7.4): 1.4517461
• Log P: 1.4706321
• 摩尔折射率: 83.9928 cm^3
• 极化性: 30.797476 Å^3
• 极化表面积: 71.42 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: 1.47
• LOG S: -2.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3