(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 683741
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C17H24N4/c1-13-8-16(12-20-7-5-15(9-18)11-20)14(2)21(13)17-4-3-6-19-10-17/h3-4,6,8,10,15H,5,7,9,11-12,18H2,1-2H3
• InChIKey: JPLWCFXQVUPXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.8198285
• LogD (pH = 7.4): -2.5688007
• Log P: 1.326378
• 摩尔折射率: 97.9956 cm^3
• 极化性: 34.356888 Å^3
• 极化表面积: 47.08 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: 1
• Log P: 1.49
• LOG S: -1.54
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4