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

• ChemBase编号: 655002
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(CCN3C(=O)CCC3)CC2)ncc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H28N6O/c1-15-17(14-24(2)23-15)18-5-9-21-20(22-18)26-12-7-16(8-13-26)6-11-25-10-3-4-19(25)27/h5,9,14,16H,3-4,6-8,10-13H2,1-2H3
• InChIKey: QIVSHHNNZPOVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.735057
• LogD (pH = 7.4): 1.7367685
• Log P: 1.7367904
• 摩尔折射率: 117.4696 cm^3
• 极化性: 40.972557 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5