(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 731084
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C15H26N4O2/c1-11-10-19(7-5-15(11,20)6-8-21-4)14-17-12(2)9-13(16-3)18-14/h9,11,20H,5-8,10H2,1-4H3,(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: QWBUMCCSLIGMLI-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0118623
• LogD (pH = 7.4): 0.24219592
• Log P: 0.76930726
• 摩尔折射率: 86.1349 cm^3
• 极化性: 31.590698 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.44
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5