4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 469781
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C21H24N4O3/c1-14-18(11-22-20(23-14)16-5-6-16)21(27)25-10-9-24(19(26)13-25)12-15-3-7-17(28-2)8-4-15/h3-4,7-8,11,16H,5-6,9-10,12-13H2,1-2H3
• InChIKey: QGLOETDNQUSGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404135
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2790715
• LogD (pH = 7.4): 1.2791644
• Log P: 1.2791656
• 摩尔折射率: 105.0162 cm^3
• 极化性: 39.679047 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.4
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5