3-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 568573
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3cc(ncn3)O)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-17-9-15(20-11-21-17)12-5-7-23(8-6-12)18(25)10-16-13-3-1-2-4-14(13)19(26)22-16/h1-4,9,11-12,16H,5-8,10H2,(H,22,26)(H,20,21,24)
• InChIKey: WFEXTMGKJLGPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 11.723985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98241335
• LogD (pH = 7.4): 0.98239595
• Log P: 0.98241633
• 摩尔折射率: 96.0039 cm^3
• 极化性: 36.08435 Å^3
• 极化表面积: 95.42 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: -0.95
• LOG S: -2.27
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3