1-(cyclopropylmethyl)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 416402
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1=NN(C(=O)CC1)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C28H29N5O3/c1-17-6-9-21-20(4-3-5-23(21)29-17)22-14-19-16-32(28(36)24-10-11-26(34)31(2)30-24)13-12-25(19)33(27(22)35)15-18-7-8-18/h3-6,9,14,18H,7-8,10-13,15-16H2,1-2H3
• InChIKey: FKOKCFNJINSDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5718449
• LogD (pH = 7.4): 1.5941821
• Log P: 1.5944748
• 摩尔折射率: 137.2858 cm^3
• 极化性: 52.874786 Å^3
• 极化表面积: 86.18 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -6.3
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 4