ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 651301
• 分子式: C28H32ClN5O4
• 平均质量: 538.03778
• 单一同位素质量: 537.21428221
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)Cl)N2CCN(C(=O)OCC)CC2)C2CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cc(C)c([nH]c1=O)C)C1CC1
• InChI: InChI=1S/C28H32ClN5O4/c1-4-38-28(37)33-11-9-32(10-12-33)25-20(14-19-5-6-21(29)15-24(19)31-25)16-34(22-7-8-22)27(36)23-13-17(2)18(3)30-26(23)35/h5-6,13-15,22H,4,7-12,16H2,1-3H3,(H,30,35)
• InChIKey: IZJYSIIEOPNQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[7-chloro-3-({cyclopropyl[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.002454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.34413
• LogD (pH = 7.4): 3.3935337
• Log P: 3.3943
• 摩尔折射率: 147.8218 cm^3
• 极化性: 56.593258 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.82
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5