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

• ChemBase编号: 780195
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(CC([C@](C1)(O)C)(C)C)Cc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CN2C[C@](C(C2)(C)C)(C)O)nc(n1)C
• InChI: InChI=1S/C13H21N3O2/c1-9-14-10(5-11(17)15-9)6-16-7-12(2,3)13(4,18)8-16/h5,18H,6-8H2,1-4H3,(H,14,15,17)/t13-/m0/s1
• InChIKey: XGJBXDZVDYSFNP-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.957413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.014009675
• LogD (pH = 7.4): 1.3119441
• Log P: 1.4322726
• 摩尔折射率: 69.918 cm^3
• 极化性: 27.064762 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: 0.56
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2