[(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(2-methylpropyl)amine

• ChemBase编号: 504283
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(nc1)c1cc(ccc1)C)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cnc(nc1)c1cccc(c1)C)CC(C)C
• InChI: InChI=1S/C22H29N5/c1-5-27-16-20(12-25-27)15-26(13-17(2)3)14-19-10-23-22(24-11-19)21-8-6-7-18(4)9-21/h6-12,16-17H,5,13-15H2,1-4H3
• InChIKey: ZCBYCQYEOPEVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(2-methylpropyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(2-methylpropyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1788592
• LogD (pH = 7.4): 3.9189594
• Log P: 4.4720955
• 摩尔折射率: 133.7261 cm^3
• 极化性: 43.193363 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8