N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 752553
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H20N6/c1-3-12-9-16(22-15(18-12)6-7-17-22)21(2)10-13-8-14(20-19-13)11-4-5-11/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)
• InChIKey: POYQCJBNHDHHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.068599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4155054
• LogD (pH = 7.4): 2.4156709
• Log P: 2.4156733
• 摩尔折射率: 96.7948 cm^3
• 极化性: 31.927214 Å^3
• 极化表面积: 62.11 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: 2.96
• LOG S: -3.89
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5