2-methoxy-6-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 600175
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H20N6O3/c1-24-18(27)8-15(10-22-24)25-5-3-13(11-25)12-26-6-4-17-16(20(26)28)7-14(9-21)19(23-17)29-2/h4,6-8,10,13H,3,5,11-12H2,1-2H3
• InChIKey: ARUBUDJALXJGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.35332823
• LogD (pH = 7.4): 0.3533288
• Log P: 0.35332882
• 摩尔折射率: 108.3598 cm^3
• 极化性: 39.26287 Å^3
• 极化表面积: 102.13 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.24
• 极化表面积: 106.04 Å^2
• 可自由旋转的化学键: 4