2-cyclopropyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 632370
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-4-2-3-5-16(14)13-23-8-10-24(11-9-23)20(26)17-12-21-18(15-6-7-15)22-19(17)25/h2-5,12,15H,6-11,13H2,1H3,(H,21,22,25)
• InChIKey: ICIULFMQMXNXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.957672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24946994
• LogD (pH = 7.4): 1.3029367
• Log P: 1.4577268
• 摩尔折射率: 100.1427 cm^3
• 极化性: 38.275208 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4