4-(4-fluorophenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 842600
• 分子式: C19H17FN4
• 平均质量: 320.3634832
• 单一同位素质量: 320.14372478
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C19H17FN4/c1-13-22-18-17(3-2-10-21-18)19(23-13)24-11-8-15(9-12-24)14-4-6-16(20)7-5-14/h2-8,10H,9,11-12H2,1H3
• InChIKey: XUCDMRKNHZPSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,6-dihydro-2H-pyridine
• 别名: 4-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.384272
• LogD (pH = 7.4): 4.3843164
• Log P: 4.384317
• 摩尔折射率: 95.2809 cm^3
• 极化性: 34.937622 Å^3
• 极化表面积: 41.91 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: 1.9
• LOG S: -5.75
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2