N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 318891
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H19FN4O2/c1-11-8-13(3)24(19(26)23-11)7-6-21-18(25)16-9-12(2)22-17-10-14(20)4-5-15(16)17/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)
• InChIKey: FZSYNTBHKBXFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.030954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3419183
• LogD (pH = 7.4): 1.3431655
• Log P: 1.3431814
• 摩尔折射率: 97.0644 cm^3
• 极化性: 36.903248 Å^3
• 极化表面积: 74.66 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: 2.46
• LOG S: -3.88
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4