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

• ChemBase编号: 859742
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCCc1n(ccn1)C)C)CC
• Canonical SMILES: CCc1cc(N(CCCc2nccn2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H26N6/c1-6-15-12-17(24-18(20-15)13(2)14(3)21-24)23(5)10-7-8-16-19-9-11-22(16)4/h9,11-12H,6-8,10H2,1-5H3
• InChIKey: CCOCCDJMQDCJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N,2,3-trimethyl-N-[3-(1-methylimidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N,2,3-trimethyl-N-[3-(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: 0
• LogD (pH = 5.5): 1.762439
• LogD (pH = 7.4): 2.5610375
• Log P: 2.7555246
• 摩尔折射率: 107.5521 cm^3
• 极化性: 36.105343 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 2.82
• LOG S: -3.99
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6