7-methyl-3-{[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 704495
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCn2c(C1c1ccccn1)ccc2
• InChI: InChI=1S/C23H22N4O/c1-16-7-8-17-14-18(23(28)25-20(17)13-16)15-27-12-11-26-10-4-6-21(26)22(27)19-5-2-3-9-24-19/h2-10,13-14,22H,11-12,15H2,1H3,(H,25,28)
• InChIKey: SDEPQUMVFSKEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[1-(pyridin-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-[(1-pyridin-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2452095
• LogD (pH = 7.4): 3.5062447
• Log P: 3.510828
• 摩尔折射率: 112.0344 cm^3
• 极化性: 42.00051 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.76
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3