3-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 328923
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n1c(cc(nc1N)NCc1c(=O)[nH]c2c(c1)ccc(c2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H19FN6O2/c19-13-2-1-11-7-12(17(26)22-14(11)8-13)10-21-15-9-16(24-18(20)23-15)25-3-5-27-6-4-25/h1-2,7-9H,3-6,10H2,(H,22,26)(H3,20,21,23,24)
• InChIKey: YVEOGJXMGLZQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.095533
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.48089892
• LogD (pH = 7.4): 1.6969306
• Log P: 1.8240328
• 摩尔折射率: 105.0587 cm^3
• 极化性: 36.280384 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 4