[(3-chloropyridin-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 836193
• 分子式: C14H16ClN3
• 平均质量: 261.74994
• 单一同位素质量: 261.10327521
• SMILES: c1(CN(Cc2ncccc2C)C)c(Cl)cncc1
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1ncccc1C
• InChI: InChI=1S/C14H16ClN3/c1-11-4-3-6-17-14(11)10-18(2)9-12-5-7-16-8-13(12)15/h3-8H,9-10H2,1-2H3
• InChIKey: YGGKSPYBZVVSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8430061
• LogD (pH = 7.4): 2.3885036
• Log P: 2.4027088
• 摩尔折射率: 74.2233 cm^3
• 极化性: 28.81721 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.17
• LOG S: -0.66
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4