2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 327096
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-2-17-21-11-14(12-22-17)18(24)23-13-19(6-8-25-9-7-19)15-4-3-5-16(20)10-15/h3-5,10-12H,2,6-9,13H2,1H3,(H,23,24)
• InChIKey: SLZWZOYAJLSWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2977252
• LogD (pH = 7.4): 2.2977371
• Log P: 2.2977378
• 摩尔折射率: 93.9517 cm^3
• 极化性: 35.27226 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5