6-[6-hydroxy-4-(1H-indol-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 355616
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(Cc2[nH]c3c(c2)cccc3)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O/c21-11-16-5-3-7-20(23-16)25-9-8-24(13-18(26)14-25)12-17-10-15-4-1-2-6-19(15)22-17/h1-7,10,18,22,26H,8-9,12-14H2
• InChIKey: ZWNNFPUTTKVJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(1H-indol-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-4-(1H-indol-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• 别名: 6-[6-hydroxy-4-(1H-indol-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.469976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27224275
• LogD (pH = 7.4): 2.0252795
• Log P: 2.660042
• 摩尔折射率: 101.582 cm^3
• 极化性: 39.68177 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.1
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3