N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 766479
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1c(N2CC(CNC(=O)c3[nH]c4c(c(=O)c3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H21N5O3/c1-24-19(27)8-14(11-22-24)25-7-6-13(12-25)10-21-20(28)17-9-18(26)15-4-2-3-5-16(15)23-17/h2-5,8-9,11,13H,6-7,10,12H2,1H3,(H,21,28)(H,23,26)
• InChIKey: CZVYOUNCGYYMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-oxo-1,4-dihydro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.354149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49025753
• LogD (pH = 7.4): 0.44746736
• Log P: 0.49084178
• 摩尔折射率: 109.1759 cm^3
• 极化性: 38.943253 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4