1-ethyl-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 865366
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H25N5/c1-3-23-15-17(12-19(23)13-20)14-22-7-4-8-24(10-9-22)18-5-6-21-16(2)11-18/h5-6,11-12,15H,3-4,7-10,14H2,1-2H3
• InChIKey: UBNZOSOAGMHMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(2-methyl-4-pyridinyl)-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): -2.0290804
• LogD (pH = 7.4): -0.060522456
• Log P: 2.0630052
• 摩尔折射率: 98.4525 cm^3
• 极化性: 36.917377 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.63
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4