N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 424215
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cncnc1C)Cc1ccccc1F
• InChI: InChI=1S/C15H16FN3O2/c1-11-13(8-17-10-18-11)15(21)19(6-7-20)9-12-4-2-3-5-14(12)16/h2-5,8,10,20H,6-7,9H2,1H3
• InChIKey: VBOVRXQEMMSJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65614897
• LogD (pH = 7.4): 0.6561708
• Log P: 0.6561711
• 摩尔折射率: 77.3069 cm^3
• 极化性: 28.588482 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.81
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5