2-methyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)piperidine

• ChemBase编号: 841222
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N2C(C)CCCC2)C1)C
• Canonical SMILES: Cc1cc(N2CC(C2)N2CCCCC2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5/c1-12-9-17(23-18(19-12)14(3)15(4)20-23)21-10-16(11-21)22-8-6-5-7-13(22)2/h9,13,16H,5-8,10-11H2,1-4H3
• InChIKey: FZTGZHOTIWYENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)piperidine
• IUPAC传统名: 2-methyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)piperidine
• 别名: 2,3,5-trimethyl-7-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06404578
• LogD (pH = 7.4): 1.8347775
• Log P: 2.800297
• 摩尔折射率: 103.9608 cm^3
• 极化性: 35.449516 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.21
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2