N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 667858
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H17FN4O3/c1-8-14(9(2)21-17(25)20-8)16(24)19-7-11-5-10-3-4-12(18)6-13(10)22-15(11)23/h3-6,8H,7H2,1-2H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: OLTSGNIWIYCGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510727
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.0734647
• LogD (pH = 7.4): -0.07346707
• Log P: -0.07346402
• 摩尔折射率: 92.1372 cm^3
• 极化性: 33.226105 Å^3
• 极化表面积: 99.33 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: 3
• 质子供体: 4
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 3