1,5-dimethyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 832314
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H25N5/c1-15-5-4-6-21-19(15)14-24-9-7-23(8-10-24)13-17-11-18(12-20)22(3)16(17)2/h4-6,11H,7-10,13-14H2,1-3H3
• InChIKey: HFEIAUUKHAFFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}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): 0.054265823
• LogD (pH = 7.4): 1.746336
• Log P: 2.142675
• 摩尔折射率: 98.0298 cm^3
• 极化性: 37.233025 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: 0.43
• LOG S: 0.12
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4