2-[6-hydroxy-4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 480926
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2c(C#N)cccn2)CC(CN(Cc2c3[nH]ccc3ccc2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C20H21N5O/c21-11-16-5-2-7-23-20(16)25-10-9-24(13-18(26)14-25)12-17-4-1-3-15-6-8-22-19(15)17/h1-8,18,22,26H,9-10,12-14H2
• InChIKey: DQIMDCIJYCDTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-[6-hydroxy-4-(1H-indol-7-ylmethyl)-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.4888115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49489143
• LogD (pH = 7.4): 1.2615052
• Log P: 2.3541908
• 摩尔折射率: 102.0765 cm^3
• 极化性: 39.677395 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: 1.47
• LOG S: -2.25
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3