N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 403460
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)NC(C)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-4-23(9-10-25-16-7-5-15(19)6-8-16)17(24)14-11-20-18(21-12-14)22-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21,22)
• InChIKey: KGXFSXGHKSBGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4161534
• LogD (pH = 7.4): 2.4162335
• Log P: 2.4162345
• 摩尔折射率: 96.4185 cm^3
• 极化性: 35.372192 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8