5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 455428
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(ncn1)C1CCN(Cc2cc(=O)c(co2)OC)CC1)N1CCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-19-13-27-16(10-18(19)25)12-23-8-4-15(5-9-23)17-11-20(22-14-21-17)24-6-2-3-7-24/h10-11,13-15H,2-9,12H2,1H3
• InChIKey: FKIMAUNMCDZDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-({4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)pyran-4-one
• 别名: 5-methoxy-2-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5754885
• LogD (pH = 7.4): 1.8125604
• Log P: 1.9069527
• 摩尔折射率: 107.0788 cm^3
• 极化性: 39.3887 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.64
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5