5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 330642
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1cc(NCC2(CC2)Cn2ccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6/c1-4-15-9-16(24-17(21-15)13(2)14(3)22-24)20-10-18(5-6-18)11-23-8-7-19-12-23/h7-9,12,20H,4-6,10-11H2,1-3H3
• InChIKey: PVFGNYNHFJJALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3-dimethylpyrazolo[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): 1.6339123
• LogD (pH = 7.4): 2.0984805
• Log P: 2.1665752
• 摩尔折射率: 105.8348 cm^3
• 极化性: 35.45627 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: 2.71
• LOG S: -3.88
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6