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

• ChemBase编号: 695417
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: CCc1cc(NC(c2nccn2C)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6/c1-3-12-10-14(22-13(19-12)6-7-18-22)20-15(11-4-5-11)16-17-8-9-21(16)2/h6-11,15,20H,3-5H2,1-2H3
• InChIKey: GHIKZKNBHATIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5-ethylpyrazolo[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): 1.4350442
• LogD (pH = 7.4): 1.9274181
• Log P: 1.9423269
• 摩尔折射率: 95.9175 cm^3
• 极化性: 31.933275 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: 1.73
• LOG S: -2.84
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5