{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 557017
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1(nccc1)c1c(CNCc2cnc(nc2)c2cc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccccc1n1cccn1
• InChI: InChI=1S/C22H21N5/c1-17-6-4-8-19(12-17)22-24-14-18(15-25-22)13-23-16-20-7-2-3-9-21(20)27-11-5-10-26-27/h2-12,14-15,23H,13,16H2,1H3
• InChIKey: ZTDLLWNTNRENCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3453795
• LogD (pH = 7.4): 3.0742035
• Log P: 4.142038
• 摩尔折射率: 119.3969 cm^3
• 极化性: 42.53403 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6