N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 429658
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(COC)C)c1cnc(nc1)C(C)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1)C(C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)18-21-9-16(10-22-18)19(24)23(14(3)12-25-4)11-15-7-5-6-8-17(15)20/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: VGZUBCJUIFZXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-isopropyl-N-(1-methoxypropan-2-yl)pyrimidine-5-carboxamide
• 别名: N-(2-fluorobenzyl)-2-isopropyl-N-(2-methoxy-1-methylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1534328
• LogD (pH = 7.4): 3.1534407
• Log P: 3.1534407
• 摩尔折射率: 95.7112 cm^3
• 极化性: 35.98943 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7