1-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 473844
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1c(CN2CCCN(CC2)c2ncccn2)cc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O/c1-23-18-7-3-2-6-16(18)14-17(19(23)26)15-24-10-5-11-25(13-12-24)20-21-8-4-9-22-20/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: WIBKHXRLMQZNNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8508803
• LogD (pH = 7.4): 0.9224564
• Log P: 1.8382095
• 摩尔折射率: 104.278 cm^3
• 极化性: 38.783325 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3