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

• ChemBase编号: 694868
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1N(Cc1n(ccn1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1nccn1C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-14-11-17-21-16(15-7-5-4-6-8-15)12-19(25(17)22-14)24(3)13-18-20-9-10-23(18)2/h4-12H,13H2,1-3H3
• InChIKey: MFXAVKVTTGDPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2-dimethyl-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): 2.367781
• LogD (pH = 7.4): 2.8998678
• Log P: 2.917599
• 摩尔折射率: 108.6023 cm^3
• 极化性: 38.101025 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: 2.56
• LOG S: -3.81
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4