N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 681524
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(cc(nc1C)CCNC(=O)COc1ccc(NC(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-16(23)22-13-4-6-15(7-5-13)26-11-18(25)19-9-8-14-10-17(24)21-12(2)20-14/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: OFZBWFNCZAIWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.00584
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.728218
• LogD (pH = 7.4): 1.7282203
• Log P: 1.728231
• 摩尔折射率: 97.1875 cm^3
• 极化性: 36.522556 Å^3
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 8