5-{[methyl({3-[2-(4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 395718
• 分子式: C28H34N6O4
• 平均质量: 518.60736
• 单一同位素质量: 518.2641536
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2)CC1CCC(=O)N1
• InChI: InChI=1S/C28H34N6O4/c1-31(20-22-8-9-26(35)30-22)19-21-5-4-6-23(17-21)38-16-15-32-11-13-33(14-12-32)27(36)24-18-29-25-7-2-3-10-34(25)28(24)37/h2-7,10,17-18,22H,8-9,11-16,19-20H2,1H3,(H,30,35)
• InChIKey: BBEYEOXYNODSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({3-[2-(4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({3-[2-(4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 3-[(4-{2-[3-({methyl[(5-oxo-2-pyrrolidinyl)methyl]amino}methyl)phenoxy]ethyl}-1-piperazinyl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4543307
• LogD (pH = 7.4): -0.5196135
• Log P: 0.50691766
• 摩尔折射率: 145.7231 cm^3
• 极化性: 55.297237 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.13
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 9