2-methyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 859286
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc(nc1)C)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C14H21N3O3/c1-3-6-20-9-11-4-5-17(8-11)14(19)12-7-15-10(2)16-13(12)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
• InChIKey: JJWXAEVARZZFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-methyl-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.611074
• LogD (pH = 7.4): 1.6109576
• Log P: 1.6110793
• 摩尔折射率: 76.3792 cm^3
• 极化性: 28.495016 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.19
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5