N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 821293
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C21H27N5O2/c1-24-8-4-5-17-11-16(6-7-19(17)24)13-22-20(27)15-26-21(28)12-18(14-23-26)25-9-2-3-10-25/h6-7,11-12,14H,2-5,8-10,13,15H2,1H3,(H,22,27)
• InChIKey: LLNAWLGIRPKJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.229838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1244174
• LogD (pH = 7.4): 1.2184734
• Log P: 1.2198148
• 摩尔折射率: 111.8481 cm^3
• 极化性: 40.871506 Å^3
• 极化表面积: 68.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.97
• 极化表面积: 70.47 Å^2