2,3,5-trimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 335553
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: Cc1cc(NCC2(CCCCC2)N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H31N5O/c1-15-13-18(25-19(22-15)16(2)17(3)23-25)21-14-20(7-5-4-6-8-20)24-9-11-26-12-10-24/h13,21H,4-12,14H2,1-3H3
• InChIKey: BDDBYAFTXDJWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29208288
• LogD (pH = 7.4): 2.009198
• Log P: 2.514387
• 摩尔折射率: 115.4423 cm^3
• 极化性: 39.825573 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.64
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 4