4-(2-cyclopropylpyrimidine-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 496861
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H20N4O2/c1-13-2-6-16(7-3-13)23-9-8-22(12-17(23)24)19(25)15-10-20-18(21-11-15)14-4-5-14/h2-3,6-7,10-11,14H,4-5,8-9,12H2,1H3
• InChIKey: NATKYCRQJSXBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294896
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7000571
• LogD (pH = 7.4): 1.7000637
• Log P: 1.7000638
• 摩尔折射率: 94.1677 cm^3
• 极化性: 35.29949 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