ethyl 4-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 679596
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nc(cc1NC1CCN(C(=O)OCC)CC1)C(C)C)cc(n2)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-25-18(24)22-8-6-14(7-9-22)19-17-11-15(12(2)3)20-16-10-13(4)21-23(16)17/h10-12,14,19H,5-9H2,1-4H3
• InChIKey: CWESBKUITLTICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9507313
• LogD (pH = 7.4): 1.951099
• Log P: 1.9511038
• 摩尔折射率: 107.6996 cm^3
• 极化性: 36.653442 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5