1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 317430
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5/c1-21-13-17(10-18(21)11-19)15-23-7-3-6-22(8-9-23)14-16-4-2-5-20-12-16/h2,4-5,10,12-13H,3,6-9,14-15H2,1H3
• InChIKey: BTDAUIQMEPYOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6375499
• LogD (pH = 7.4): 0.122635506
• Log P: 1.4081801
• 摩尔折射率: 93.2265 cm^3
• 极化性: 35.54497 Å^3
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: 0.41
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4