(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 522581
• 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)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C15H26N4O2/c1-11-8-12(16-4)18-13(17-11)19-7-6-15(20,10-21-5)14(2,3)9-19/h8,20H,6-7,9-10H2,1-5H3,(H,16,17,18)/t15-/m1/s1
• InChIKey: OLXZQIWGRWUGAR-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5786281
• LogD (pH = 7.4): 0.67648584
• Log P: 1.2016991
• 摩尔折射率: 85.6124 cm^3
• 极化性: 31.590693 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.89
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4