N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 663293
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-20-10-15(17(24)22-12)16(23)21-11-18(8-2-3-9-18)13-4-6-14(19)7-5-13/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: LBWFONDRDNYTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8971105
• LogD (pH = 7.4): 3.8969963
• Log P: 3.897116
• 摩尔折射率: 89.4697 cm^3
• 极化性: 33.358147 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4