3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 791948
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(cc(n1)C)NCCC(=O)N1CCCC1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H22N4O2/c1-13-12-16(19-9-8-17(24)22-10-4-5-11-22)21-18(20-13)14-6-2-3-7-15(14)23/h2-3,6-7,12,23H,4-5,8-11H2,1H3,(H,19,20,21)
• InChIKey: AZIIDYKZJCQGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-{4-methyl-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyrimidin-2-yl}phenol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.358748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9029421
• LogD (pH = 7.4): 1.900451
• Log P: 2.0816894
• 摩尔折射率: 105.1537 cm^3
• 极化性: 35.689682 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5