3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide

• ChemBase编号: 438358
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCCc1nc(C)c2c(n1)CCC2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-13-16-3-2-4-17(16)25-18(24-13)9-11-22-19(26)10-12-23-20(27)14-5-7-15(21)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: JKGMFMVJNCBGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• 别名: 4-fluoro-N-(3-{[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.388542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.82805
• LogD (pH = 7.4): 1.8283848
• Log P: 1.828389
• 摩尔折射率: 100.2883 cm^3
• 极化性: 37.490166 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7