7-methoxy-3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 837187
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-27-17-4-3-14-11-15(19(26)24-18(14)12-17)13-25-9-5-16(6-10-25)23-20-21-7-2-8-22-20/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: PFRBVOWEHKVPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.192695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2000755
• LogD (pH = 7.4): 0.56950736
• Log P: 1.3009332
• 摩尔折射率: 107.9261 cm^3
• 极化性: 39.461536 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5