1-{2-[1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 529441
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H27N5O2/c1-14-11-17-20-15(12-19(26)24(17)21-14)13-23-8-3-2-5-16(23)7-10-22-9-4-6-18(22)25/h11-12,16,20H,2-10,13H2,1H3
• InChIKey: PKZSPUPJBDCIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 2-methyl-5-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8352833
• LogD (pH = 7.4): -0.08389856
• Log P: 0.54348075
• 摩尔折射率: 102.3712 cm^3
• 极化性: 38.034576 Å^3
• 极化表面积: 70.47 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: 0.79
• LOG S: -2.48
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5