5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 794890
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-5-7-13(8-6-12)16-19-10-15(17(22)20-16)18(23)21-9-3-4-14(21)11-24-2/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,20,22)/t14-/m0/s1
• InChIKey: XPNUGSXSDKDBII-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.782715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4603543
• LogD (pH = 7.4): 3.4601831
• Log P: 3.4603581
• 摩尔折射率: 102.5955 cm^3
• 极化性: 35.039574 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.47
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4