5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 597602
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c1-11-16(12(2)21-18(24)20-11)17(23)22-9-7-14(8-10-22)13-3-5-15(19)6-4-13/h3-7,11H,8-10H2,1-2H3,(H2,20,21,24)
• InChIKey: NBHMXEGAMZAGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.717673
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0799625
• LogD (pH = 7.4): 1.0799619
• Log P: 1.0799638
• 摩尔折射率: 91.3658 cm^3
• 极化性: 33.792988 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2