4-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 347010
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)O)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C20H22N4O4/c1-12-19(26)24(14-4-3-5-15(10-14)28-2)9-8-23(12)20(27)16-11-21-17(13-6-7-13)22-18(16)25/h3-5,10-13H,6-9H2,1-2H3,(H,21,22,25)
• InChIKey: SLRHTNFVKIOGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.879867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5255895
• LogD (pH = 7.4): 2.5254533
• Log P: 2.5255933
• 摩尔折射率: 102.378 cm^3
• 极化性: 38.551205 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.56
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4