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

• ChemBase编号: 315797
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(nc(cc1NCc1n(cnc1)CC(C)C)C(C)C)cc(n2)C
• Canonical SMILES: CC(Cn1cncc1CNc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C18H26N6/c1-12(2)10-23-11-19-8-15(23)9-20-17-7-16(13(3)4)21-18-6-14(5)22-24(17)18/h6-8,11-13,20H,9-10H2,1-5H3
• InChIKey: DPEHUIORYANDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-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): 2.239537
• LogD (pH = 7.4): 2.6827202
• Log P: 2.7152877
• 摩尔折射率: 107.6909 cm^3
• 极化性: 36.26004 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: 2.98
• LOG S: -4.12
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6