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

• ChemBase编号: 491272
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)13-10-15(23-14(20-13)6-7-19-23)21-16(12(3)4)17-18-8-9-22(17)5/h6-12,16,21H,1-5H3
• InChIKey: GKHHCNJGEZEENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]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): 2.441511
• LogD (pH = 7.4): 2.9341152
• Log P: 2.9490392
• 摩尔折射率: 102.2942 cm^3
• 极化性: 34.49944 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: 2.59
• LOG S: -3.69
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5