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

• ChemBase编号: 408248
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n1(nccc1)CC(NCc1cnc(nc1)c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H23N5/c1-18-7-5-10-21(13-18)23-25-15-19(16-26-23)14-24-22(17-28-12-6-11-27-28)20-8-3-2-4-9-20/h2-13,15-16,22,24H,14,17H2,1H3
• InChIKey: NYGWYEOOZFFJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0374653
• LogD (pH = 7.4): 3.7676952
• Log P: 4.3459
• 摩尔折射率: 133.6978 cm^3
• 极化性: 43.59458 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.47
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7