1-(pyridin-4-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepane

• ChemBase编号: 391919
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c(N2CCN(Cc3ccncc3)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: n1ccc(cc1)CN1CCCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H21N5/c1-10-22(14-15-4-7-19-8-5-15)12-13-23(11-1)17-3-2-16-6-9-20-18(16)21-17/h2-9H,1,10-14H2,(H,20,21)
• InChIKey: HTFYAPNUJFSRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepane
• 别名: 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60381943
• LogD (pH = 7.4): 1.2329532
• Log P: 2.3381789
• 摩尔折射率: 93.0535 cm^3
• 极化性: 35.66996 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.11
• LOG S: -0.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3