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

• ChemBase编号: 355144
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H19FN4O3/c20-14-3-1-2-12(8-14)10-23-6-7-24(11-16(23)25)19(27)15-9-21-17(13-4-5-13)22-18(15)26/h1-3,8-9,13H,4-7,10-11H2,(H,21,22,26)
• InChIKey: JGYDDGQPYXQGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3122694
• LogD (pH = 7.4): 0.30165845
• Log P: 0.31240782
• 摩尔折射率: 94.999 cm^3
• 极化性: 35.95222 Å^3
• 极化表面积: 82.08 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: -0.39
• LOG S: -2.88
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4