4-[(1S,2R)-2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxypropyl]phenol

• ChemBase编号: 505860
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N[C@@H]([C@H](c2ccc(cc2)O)O)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• InChI: InChI=1S/C21H30N4O2/c1-4-17-13-20(24-15(3)23-17)25-11-9-18(10-12-25)22-14(2)21(27)16-5-7-19(26)8-6-16/h5-8,13-14,18,21-22,26-27H,4,9-12H2,1-3H3/t14-,21-/m1/s1
• InChIKey: FWOBUSURXVFVQR-SPLOXXLWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxypropyl]phenol
• IUPAC传统名: 4-[(1S,2R)-2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxypropyl]phenol
• 别名: 4-((1S*,2R*)-2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxypropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.16963
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5330474
• LogD (pH = 7.4): 0.8191908
• Log P: 2.3017712
• 摩尔折射率: 108.4384 cm^3
• 极化性: 41.385384 Å^3
• 极化表面积: 81.51 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: 3
• Log P: 1.88
• LOG S: -1.92
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6