1-methyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 555040
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(Oc1cc(CN(Cc2cn(nc2)C)C)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OC(CNC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C27H31N5O3/c1-19(13-28-27(34)24-18-31(3)25-11-6-5-10-23(25)26(24)33)35-22-9-7-8-20(12-22)15-30(2)16-21-14-29-32(4)17-21/h5-12,14,17-19H,13,15-16H2,1-4H3,(H,28,34)
• InChIKey: QWXLIXHBCXZYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-4-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7546871
• LogD (pH = 7.4): 2.4624314
• Log P: 2.9441934
• 摩尔折射率: 149.0764 cm^3
• 极化性: 51.96323 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.99
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 9