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

• ChemBase编号: 562383
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(nc(cc1NC(c1n(ccn1)C)CCC)C(C)C)cc(n2)C
• Canonical SMILES: CCCC(c1nccn1C)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H26N6/c1-6-7-14(18-19-8-9-23(18)5)20-17-11-15(12(2)3)21-16-10-13(4)22-24(16)17/h8-12,14,20H,6-7H2,1-5H3
• InChIKey: JYDJGCJHQDHISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(1-methylimidazol-2-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrazolo[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): 2.6489844
• LogD (pH = 7.4): 3.1448815
• Log P: 3.160005
• 摩尔折射率: 107.0151 cm^3
• 极化性: 36.260784 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.34
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6