4-(5-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 334436
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1c(N2CC(c3n(ccn3)C(C)C)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H27FN6O/c1-14(2)26-7-5-21-17(26)15-4-3-6-25(13-15)19-22-12-16(20)18(23-19)24-8-10-27-11-9-24/h5,7,12,14-15H,3-4,6,8-11,13H2,1-2H3
• InChIKey: NUPLURCVRBEUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-{5-fluoro-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8561817
• LogD (pH = 7.4): 2.7819197
• Log P: 2.8905315
• 摩尔折射率: 104.2317 cm^3
• 极化性: 38.113445 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4