3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 442642
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c12c(NC(=O)NC3CN(c4ncccn4)CCC3)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21FN6O2/c20-13-9-12-4-5-16(27)25-17(12)15(10-13)24-19(28)23-14-3-1-8-26(11-14)18-21-6-2-7-22-18/h2,6-7,9-10,14H,1,3-5,8,11H2,(H,25,27)(H2,23,24,28)
• InChIKey: YDICDTLSUBCLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.957648
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9155953
• LogD (pH = 7.4): 1.9177278
• Log P: 1.9177666
• 摩尔折射率: 105.1778 cm^3
• 极化性: 37.668594 Å^3
• 极化表面积: 99.25 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: 3
• Log P: 2.79
• LOG S: -4.38
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 3