5-ethyl-2,3-dimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 498607
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCn1c(ncc1)C)CC
• Canonical SMILES: CCc1cc(NCCCn2ccnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-5-15-11-16(23-17(20-15)12(2)13(3)21-23)19-7-6-9-22-10-8-18-14(22)4/h8,10-11,19H,5-7,9H2,1-4H3
• InChIKey: BNHPQOCTYSXRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[3-(2-methyl-1H-imidazol-1-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): 0.76848733
• LogD (pH = 7.4): 1.5367128
• Log P: 1.7816907
• 摩尔折射率: 103.3184 cm^3
• 极化性: 34.265415 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: 2.57
• LOG S: -3.67
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6