1-tert-butyl-4-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 383240
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(nc(cc1N(CC1CN(C(=O)C1)C(C)(C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)16-10-18(25-17(21-16)8-14(3)22-25)23(7)11-15-9-19(26)24(12-15)20(4,5)6/h8,10,13,15H,9,11-12H2,1-7H3
• InChIKey: CJVDIQDYKVJDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.542654
• LogD (pH = 7.4): 2.5430198
• Log P: 2.5430243
• 摩尔折射率: 114.8403 cm^3
• 极化性: 39.62415 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5