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

• ChemBase编号: 445413
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1nc(nc(c1)O)C)C)O
• Canonical SMILES: Oc1cc(CN2C[C@H]([C@](C2)(O)C2CC2)C)nc(n1)C
• InChI: InChI=1S/C14H21N3O2/c1-9-6-17(8-14(9,19)11-3-4-11)7-12-5-13(18)16-10(2)15-12/h5,9,11,19H,3-4,6-8H2,1-2H3,(H,15,16,18)/t9-,14+/m1/s1
• InChIKey: JISJENCBVBUBDH-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9557905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5715622
• LogD (pH = 7.4): 1.0127445
• Log P: 1.3011725
• 摩尔折射率: 72.7685 cm^3
• 极化性: 28.1798 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: -0.86
• LOG S: 0.58
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3