6-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 725478
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@]1([C@@H](CN(Cc2nc(nc(c2)O)C)CC1)C)(C1CCC1)O
• Canonical SMILES: Oc1cc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)nc(n1)C
• InChI: InChI=1S/C16H25N3O2/c1-11-9-19(7-6-16(11,21)13-4-3-5-13)10-14-8-15(20)18-12(2)17-14/h8,11,13,21H,3-7,9-10H2,1-2H3,(H,17,18,20)/t11-,16+/m1/s1
• InChIKey: JKVBSNVENIVMKN-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]methyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.957986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39310122
• LogD (pH = 7.4): 1.6783518
• Log P: 1.7944672
• 摩尔折射率: 82.2349 cm^3
• 极化性: 31.856245 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -0.16
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3