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

• ChemBase编号: 595417
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c12c(cnn1cc(cn2)CN(Cc1nc2c([nH]1)ccc(c2)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H22N6/c1-16-8-9-20-21(10-16)27-22(26-20)15-28(2)13-17-11-24-23-19(12-25-29(23)14-17)18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,26,27)
• InChIKey: SHCYOMZXNDIMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9402175
• LogD (pH = 7.4): 3.801667
• Log P: 3.838914
• 摩尔折射率: 125.3438 cm^3
• 极化性: 46.163242 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 3.07
• LOG S: -4.71
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5