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

• ChemBase编号: 587531
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-5-22(11-13-6-8-14(18)9-7-13)16(23)15-10-19-17(21(3)4)20-12(15)2/h6-10H,5,11H2,1-4H3
• InChIKey: RTVGVMFHGCDFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.488944
• LogD (pH = 7.4): 2.4898987
• Log P: 2.4899108
• 摩尔折射率: 90.1378 cm^3
• 极化性: 32.75312 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5