2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 656573
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(F)cc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O/c1-2-22-20-24-11-16(12-25-20)19(27)26(14-18-5-3-4-10-23-18)13-15-6-8-17(21)9-7-15/h3-12H,2,13-14H2,1H3,(H,22,24,25)
• InChIKey: LXUQVWIBFVPKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(4-fluorobenzyl)-N-(2-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.44
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.03

JChem

• 摩尔折射率: 103.245 cm^3
• 极化性: 37.83485 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.312942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2938015
• LogD (pH = 7.4): 2.3113194
• Log P: 2.3115475