4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 423699
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(N2CC(C(=O)Nc3ccc(F)cc3)NCC2)c2c(ncn1)CCC2
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1CCC2)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O/c19-12-4-6-13(7-5-12)23-18(25)16-10-24(9-8-20-16)17-14-2-1-3-15(14)21-11-22-17/h4-7,11,16,20H,1-3,8-10H2,(H,23,25)
• InChIKey: VYTOOFYDLJGAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31230897
• LogD (pH = 7.4): 2.10677
• Log P: 2.3648534
• 摩尔折射率: 95.0008 cm^3
• 极化性: 34.79931 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.72
• LOG S: -3.16
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3