(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 556594
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-11-10-20(14-9-12(2)18-15(17)19-14)6-5-16(11,21)13-3-7-22-8-4-13/h9,11,13,21H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,16+/m1/s1
• InChIKey: MWMNMUSTKOSDCU-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.270759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.96546274
• LogD (pH = 7.4): 0.17131232
• Log P: 0.8764058
• 摩尔折射率: 88.0261 cm^3
• 极化性: 32.706264 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.47
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2