(3R)-3-methyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase编号: 851238
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C15H23N5/c1-10(2)13-8-15(19-6-5-16-12(4)9-19)20-14(17-13)7-11(3)18-20/h7-8,10,12,16H,5-6,9H2,1-4H3/t12-/m1/s1
• InChIKey: WIHXZCPRMBQSKM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-methyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC传统名: (3R)-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3-methylpiperazine
• 别名: 5-isopropyl-2-methyl-7-[(3R)-3-methyl-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.797089
• LogD (pH = 7.4): 0.6808998
• Log P: 2.2372167
• 摩尔折射率: 91.0141 cm^3
• 极化性: 30.732475 Å^3
• 极化表面积: 45.46 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: 1
• Log P: 2.0
• LOG S: -1.89
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2