1-methyl-4-(2-{[methyl(prop-2-en-1-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 415263
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(CC=C)C)CC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: C=CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C22H25N5O2/c1-4-9-24(2)14-16-12-17-15-26(10-11-27(17)23-16)22(29)19-13-21(28)25(3)20-8-6-5-7-18(19)20/h4-8,12-13H,1,9-11,14-15H2,2-3H3
• InChIKey: OYVBFBUSZJVNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[methyl(prop-2-en-1-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-(2-{[methyl(prop-2-en-1-yl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)quinolin-2-one
• 别名: 4-{[2-{[allyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10598721
• LogD (pH = 7.4): 1.1426529
• Log P: 1.247633
• 摩尔折射率: 124.6176 cm^3
• 极化性: 42.719624 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.96
• LOG S: -2.87
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5