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

• ChemBase编号: 328210
• 分子式: C17H14F4N4O
• 平均质量: 366.3128728
• 单一同位素质量: 366.11037397
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H14F4N4O/c18-12-2-1-10-7-11(15(26)25-14(10)8-12)9-23-16-22-6-4-13(24-16)3-5-17(19,20)21/h1-2,4,6-8H,3,5,9H2,(H,25,26)(H,22,23,24)
• InChIKey: GPVWTUFIVWQEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0269406
• LogD (pH = 7.4): 3.0409539
• Log P: 3.0411365
• 摩尔折射率: 90.8309 cm^3
• 极化性: 31.475447 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5