(3R,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 451374
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)nc(nc(n2nccc2)c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H24N6O2/c1-13-19-16(11-17(20-13)23-5-2-4-18-23)22-6-3-14(15(24)12-22)21-7-9-25-10-8-21/h2,4-5,11,14-15,24H,3,6-10,12H2,1H3/t14-,15-/m1/s1
• InChIKey: LJZPQJFMGBDBIK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6320065
• LogD (pH = 7.4): 0.8228263
• Log P: 1.0414615
• 摩尔折射率: 96.3867 cm^3
• 极化性: 35.832516 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.08
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3