methyl[(3-methylpyridin-4-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 550260
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(ncc(cn1)CN(Cc1c(cncc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H19N5/c1-14-9-19-8-6-16(14)13-23(2)12-15-10-21-18(22-11-15)17-5-3-4-7-20-17/h3-11H,12-13H2,1-2H3
• InChIKey: ZDYXODHEYNOAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methylpyridin-4-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66182333
• LogD (pH = 7.4): 2.2174006
• Log P: 2.4752698
• 摩尔折射率: 101.6441 cm^3
• 极化性: 35.458626 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.68
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5