methyl[(1-methyl-1H-imidazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 475541
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12c(cnn1cc(cn2)CN(Cc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-23(14-18-20-8-9-24(18)2)12-15-10-21-19-17(11-22-25(19)13-15)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3
• InChIKey: YTBMXHXZRGMSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3496982
• LogD (pH = 7.4): 2.1130173
• Log P: 2.1444404
• 摩尔折射率: 109.2436 cm^3
• 极化性: 38.582455 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.5
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5