2-cyclopropyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 844244
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c19-14-3-1-2-4-15(14)22-7-9-23(10-8-22)18(25)13-11-20-16(12-5-6-12)21-17(13)24/h1-4,11-12H,5-10H2,(H,20,21,24)
• InChIKey: MXIGJETTZBYQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.697161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3790612
• LogD (pH = 7.4): 1.3604236
• Log P: 1.3793066
• 摩尔折射率: 91.2038 cm^3
• 极化性: 34.00545 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3