N,2,3-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 333050
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1N(Cc1n(ccn1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2N(Cc1nccn1C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-14-15(2)23-26-19(25(4)13-18-21-10-11-24(18)3)12-17(22-20(14)26)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3
• InChIKey: MUFVVYIEGRWTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8812518
• LogD (pH = 7.4): 3.4132898
• Log P: 3.4310203
• 摩尔折射率: 113.6435 cm^3
• 极化性: 39.86358 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4