4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 623106
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C19H20N4O2/c1-13-16(11-20-18(21-13)14-7-8-14)19(25)22-9-10-23(17(24)12-22)15-5-3-2-4-6-15/h2-6,11,14H,7-10,12H2,1H3
• InChIKey: SUWKATDBPRGDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291774
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4008905
• LogD (pH = 7.4): 1.4009836
• Log P: 1.4009848
• 摩尔折射率: 93.718 cm^3
• 极化性: 35.29955 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: 0.26
• LOG S: -3.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3