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

• ChemBase编号: 777754
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H20FN3O3/c1-12-20-10-15(17(24)22-12)16(23)21-11-18(5-7-25-8-6-18)13-3-2-4-14(19)9-13/h2-4,9-10H,5-8,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: DOQYXCWYBJBQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.947152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6456869
• LogD (pH = 7.4): 2.6455727
• Log P: 2.6456923
• 摩尔折射率: 91.6192 cm^3
• 极化性: 34.088394 Å^3
• 极化表面积: 84.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 84.34 Å^2