1-(3-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)propan-2-ol

• ChemBase编号: 574543
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc(cc(n1)CC)c1cc(c2nn(cc2)CC(O)C)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)c1ccn(n1)CC(O)C)N1CCOCC1
• InChI: InChI=1S/C22H27N5O2/c1-3-19-14-21(24-22(23-19)26-9-11-29-12-10-26)18-6-4-5-17(13-18)20-7-8-27(25-20)15-16(2)28/h4-8,13-14,16,28H,3,9-12,15H2,1-2H3
• InChIKey: DIIOPVYRIDJKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)propan-2-ol
• 别名: 1-(3-{3-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.12155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6478631
• LogD (pH = 7.4): 3.6701634
• Log P: 3.6704555
• 摩尔折射率: 124.5327 cm^3
• 极化性: 45.398254 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.81
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6