5-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 482416
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1c(N2CC(CNc3nc4c(c(c3)C)ccc(c4)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H25N5O2/c1-14-8-20(24-19-10-17(28-3)4-5-18(14)19)22-11-15-6-7-26(13-15)16-9-21(27)25(2)23-12-16/h4-5,8-10,12,15H,6-7,11,13H2,1-3H3,(H,22,24)
• InChIKey: LYAHJGCMZHSAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(3-{[(7-methoxy-4-methyl-2-quinolinyl)amino]methyl}-1-pyrrolidinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5908685
• LogD (pH = 7.4): 1.8517884
• Log P: 2.0504382
• 摩尔折射率: 112.124 cm^3
• 极化性: 42.14117 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5