1-(2-chlorophenyl)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 864124
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)CC(=O)N(CC1C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1cnc(nc1C)C1CC1)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-12-10-25(17-6-4-3-5-16(17)21)18(26)11-24(12)20(27)15-9-22-19(14-7-8-14)23-13(15)2/h3-6,9,12,14H,7-8,10-11H2,1-2H3
• InChIKey: BDTQUWNJRBSLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3755736
• LogD (pH = 7.4): 2.3756661
• Log P: 2.3756673
• 摩尔折射率: 102.9416 cm^3
• 极化性: 39.04727 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.25
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3