methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 505721
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncc(c1)CN(Cc1nc(ncc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15(2)19-20-10-9-17(22-19)14-23(3)12-16-11-21-24(13-16)18-7-5-4-6-8-18/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: UTRPCKYYLONPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.839177
• LogD (pH = 7.4): 3.5294151
• Log P: 3.5515893
• 摩尔折射率: 97.5429 cm^3
• 极化性: 37.733105 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.36
• LOG S: -2.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6