2-methyl-5-(3-{[(quinolin-2-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 617583
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1c(N2CC(CNc3nc4c(cc3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-23-19(25)10-16(12-21-23)24-9-8-14(13-24)11-20-18-7-6-15-4-2-3-5-17(15)22-18/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,20,22)
• InChIKey: DAWPYVXLKQIDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(quinolin-2-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{3-[(quinolin-2-ylamino)methyl]pyrrolidin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{3-[(2-quinolinylamino)methyl]-1-pyrrolidinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1178116
• LogD (pH = 7.4): 1.6791738
• Log P: 1.694688
• 摩尔折射率: 100.6196 cm^3
• 极化性: 37.86989 Å^3
• 极化表面积: 60.83 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4