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

• ChemBase编号: 752653
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C20H22N6/c1-14(2)19(20-21-11-12-25(20)3)24-18-13-16(15-7-5-4-6-8-15)23-17-9-10-22-26(17)18/h4-14,19,24H,1-3H3
• InChIKey: FAYWRVMRBOSLCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0997012
• LogD (pH = 7.4): 3.5922987
• Log P: 3.6072226
• 摩尔折射率: 113.2655 cm^3
• 极化性: 40.028492 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5