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

• ChemBase编号: 615847
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H22N4O3/c1-2-8-25-12-13-5-7-22(11-13)18(24)15-10-20-16(21-17(15)23)14-4-3-6-19-9-14/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3,(H,20,21,23)
• InChIKey: SJRHXKRVHUUGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2126753
• LogD (pH = 7.4): 2.2203574
• Log P: 2.2206519
• 摩尔折射率: 105.009 cm^3
• 极化性: 36.07701 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6