6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 383891
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H18FN3O3/c1-20-15(11-16(23)21(2)18(20)25)17(24)22-9-7-13(8-10-22)12-3-5-14(19)6-4-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: LWBMAHAFQVRZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1630492
• LogD (pH = 7.4): 1.1630496
• Log P: 1.1630496
• 摩尔折射率: 92.3816 cm^3
• 极化性: 33.908443 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 2