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

• ChemBase编号: 592799
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NC(c1n(ncc1)C)CC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-4-16(18-10-11-21-25(18)3)22-20-13-17(15-8-6-5-7-9-15)23-19-12-14(2)24-26(19)20/h5-13,16,22H,4H2,1-3H3
• InChIKey: UGCNGVNYFNZVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(1-methyl-1H-pyrazol-5-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): 3.390495
• LogD (pH = 7.4): 3.390914
• Log P: 3.3909194
• 摩尔折射率: 124.9127 cm^3
• 极化性: 39.939228 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: 3.31
• LOG S: -4.55
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5