[(6-chloropyridin-3-yl)methyl](methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 779476
• 分子式: C16H16ClN5
• 平均质量: 313.78474
• 单一同位素质量: 313.10942322
• SMILES: n1(c(CN(Cc2cnc(Cl)cc2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C16H16ClN5/c1-21(11-13-5-6-15(17)20-10-13)12-14-4-2-9-22(14)16-18-7-3-8-19-16/h2-10H,11-12H2,1H3
• InChIKey: XVVRRWWXLUDSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl](methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl](methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-(6-chloropyridin-3-yl)-N-methyl-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7590058
• LogD (pH = 7.4): 2.4460874
• Log P: 2.8824606
• 摩尔折射率: 99.1627 cm^3
• 极化性: 33.52329 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5