1-[1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase编号: 532319
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nc(cc1=O)CN1CC(N3C(=O)CCC3)CCC1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-14-6-9-23-17(10-14)20-15(11-19(23)25)12-21-7-2-4-16(13-21)22-8-3-5-18(22)24/h6,9-11,16H,2-5,7-8,12-13H2,1H3
• InChIKey: MZYDRVHLJMCFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• 别名: 8-methyl-2-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0918189
• LogD (pH = 7.4): 0.3815073
• Log P: 0.58344316
• 摩尔折射率: 98.6975 cm^3
• 极化性: 36.759663 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3