(2-methylpropyl)(pyridin-2-ylmethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 622740
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c(CN(Cc2ncccc2)CC(C)C)ccc1)c1cnccc1
• Canonical SMILES: CC(CN(Cc1cccn1c1cccnc1)Cc1ccccn1)C
• InChI: InChI=1S/C20H24N4/c1-17(2)14-23(15-18-7-3-4-11-22-18)16-20-9-6-12-24(20)19-8-5-10-21-13-19/h3-13,17H,14-16H2,1-2H3
• InChIKey: JWLRTQADLJDKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)(pyridin-2-ylmethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methylpropyl)(pyridin-2-ylmethyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: 2-methyl-N-(pyridin-2-ylmethyl)-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91234267
• LogD (pH = 7.4): 2.839186
• Log P: 3.4110656
• 摩尔折射率: 107.7514 cm^3
• 极化性: 38.746204 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7