N-ethyl-5-[6-fluoro-4-(thiomorpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 447081
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: c1(C(=O)N2CCSCC2)c2c(nc(c1)c1cnc(nc1)NCC)ccc(c2)F
• Canonical SMILES: CCNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCSCC1)F
• InChI: InChI=1S/C20H20FN5OS/c1-2-22-20-23-11-13(12-24-20)18-10-16(19(27)26-5-7-28-8-6-26)15-9-14(21)3-4-17(15)25-18/h3-4,9-12H,2,5-8H2,1H3,(H,22,23,24)
• InChIKey: KXPSAEBWWMQHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[6-fluoro-4-(thiomorpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[6-fluoro-4-(thiomorpholine-4-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-[6-fluoro-4-(thiomorpholin-4-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.742394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.550238
• LogD (pH = 7.4): 2.5506854
• Log P: 2.5506911
• 摩尔折射率: 110.7445 cm^3
• 极化性: 43.11124 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.03
• LOG S: -4.68
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4