{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(pyridin-3-ylmethyl)amine

• ChemBase编号: 424594
• 分子式: C24H23N5
• 平均质量: 381.47292
• 单一同位素质量: 381.19534576
• SMILES: c1(ncc(CN(Cc2cnccc2)Cc2cnccc2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N5/c1-19-5-2-8-23(11-19)24-27-14-22(15-28-24)18-29(16-20-6-3-9-25-12-20)17-21-7-4-10-26-13-21/h2-15H,16-18H2,1H3
• InChIKey: YHCUBVSQLVGTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.775025
• LogD (pH = 7.4): 3.7628007
• Log P: 3.8139977
• 摩尔折射率: 126.6287 cm^3
• 极化性: 45.07274 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.86
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7