(2S)-2-({1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-3-phenylpropan-1-ol

• ChemBase编号: 498935
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(N[C@@H](Cc2ccccc2)CO)CC1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC1CCN(CC1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)21-14-22(24-17(3)23-21)26-11-9-19(10-12-26)25-20(15-27)13-18-7-5-4-6-8-18/h4-8,14,16,19-20,25,27H,9-13,15H2,1-3H3/t20-/m0/s1
• InChIKey: ZDIMVIVJSYWSAZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)-3-phenylpropan-1-ol
• IUPAC传统名: (2S)-2-{[1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol
• 别名: (2S)-2-{[1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.108802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7178232
• LogD (pH = 7.4): 1.4409089
• Log P: 3.7649746
• 摩尔折射率: 111.3682 cm^3
• 极化性: 42.559727 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.38
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7