{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 769978
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(ncc(c1)CN(Cc1nc(ncc1)C(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)20-21-9-8-17(23-20)14-24(3)12-16-11-22-25(13-16)18-6-5-7-19(10-18)26-4/h5-11,13,15H,12,14H2,1-4H3
• InChIKey: XDNXTGVKBNPOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl]({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6431615
• LogD (pH = 7.4): 3.3333352
• Log P: 3.3555052
• 摩尔折射率: 104.0061 cm^3
• 极化性: 40.23117 Å^3
• 极化表面积: 56.07 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: 1.97
• LOG S: -2.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7