(3R)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 489540
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c(N2C[C@@H](CC2)O)cc(nc1c1cnccc1)C
• Canonical SMILES: O[C@@H]1CCN(C1)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H16N4O/c1-10-7-13(18-6-4-12(19)9-18)17-14(16-10)11-3-2-5-15-8-11/h2-3,5,7-8,12,19H,4,6,9H2,1H3/t12-/m1/s1
• InChIKey: HOPMVPQFXSOGTI-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0095257
• LogD (pH = 7.4): 1.4521554
• Log P: 1.4620975
• 摩尔折射率: 84.169 cm^3
• 极化性: 28.072794 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 1.0
• LOG S: -1.92
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2