N-ethyl-2-(ethylamino)-N-[2-(4-fluorophenoxy)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 850693
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCOc1ccc(cc1)F)CC
• InChI: InChI=1S/C17H21FN4O2/c1-3-19-17-20-11-13(12-21-17)16(23)22(4-2)9-10-24-15-7-5-14(18)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: MTCKAJNTZHBVOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9995723
• LogD (pH = 7.4): 1.9996583
• Log P: 1.9996595
• 摩尔折射率: 91.9997 cm^3
• 极化性: 33.54 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: 2.98
• LOG S: -4.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8