N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 456676
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCc1c(n(nc1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cnn(c1C)C)C(C)C
• InChI: InChI=1S/C16H22N6/c1-10(2)14-7-15(22-16(19-14)6-11(3)20-22)17-8-13-9-18-21(5)12(13)4/h6-7,9-10,17H,8H2,1-5H3
• InChIKey: AOCIVHWNUCKRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isopropyl-2-methylpyrazolo[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): 2.0725873
• LogD (pH = 7.4): 2.073191
• Log P: 2.0731988
• 摩尔折射率: 110.2708 cm^3
• 极化性: 32.493786 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 2.41
• LOG S: -3.43
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4