N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 652541
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C16H22N6/c1-12(2)14-11-16(22-15(19-14)5-6-18-22)20(4)9-10-21-8-7-17-13(21)3/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: YUMUXESTWHMXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2434554
• LogD (pH = 7.4): 2.0138412
• Log P: 2.2551913
• 摩尔折射率: 97.6296 cm^3
• 极化性: 32.583954 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 1.92
• LOG S: -3.02
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5