5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 394841
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H21FN4O/c1-13-17(12-21-19(22-13)23(2)3)18(25)24-10-8-15(9-11-24)14-4-6-16(20)7-5-14/h4-8,12H,9-11H2,1-3H3
• InChIKey: HNHCCUJJWFLJQN-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]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5679135
• LogD (pH = 7.4): 2.5688682
• Log P: 2.5688803
• 摩尔折射率: 98.2582 cm^3
• 极化性: 35.5317 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.71
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3