[(6-chloropyridin-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 459925
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: c1(ncc(cn1)CNCc1cnc(Cl)cc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccc(nc1)Cl
• InChI: InChI=1S/C18H17ClN4/c1-13-3-2-4-16(7-13)18-22-11-15(12-23-18)9-20-8-14-5-6-17(19)21-10-14/h2-7,10-12,20H,8-9H2,1H3
• InChIKey: GQTLQNXSPRTKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(6-chloropyridin-3-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3865339
• LogD (pH = 7.4): 3.1292648
• Log P: 3.771556
• 摩尔折射率: 104.7444 cm^3
• 极化性: 36.412834 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.11
• LOG S: -2.36
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5