1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 702916
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(cn(nc1)C)c1nc(N2CC(CN3C(=O)CCC3)CCC2)ncc1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C18H24N6O/c1-22-13-15(10-20-22)16-6-7-19-18(21-16)24-9-2-4-14(12-24)11-23-8-3-5-17(23)25/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3
• InChIKey: JFQXKYXQDGWFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.278765
• LogD (pH = 7.4): 1.2803419
• Log P: 1.280362
• 摩尔折射率: 108.1013 cm^3
• 极化性: 37.369442 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4