2-amino-N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 829014
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cnc(nc1c1ccccc1)N)CC
• InChI: InChI=1S/C22H24N4O2/c1-3-26(15-16-9-8-12-18(13-16)28-4-2)21(27)19-14-24-22(23)25-20(19)17-10-6-5-7-11-17/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25)
• InChIKey: RLVRBIVELIZOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3-ethoxyphenyl)methyl]-N-ethyl-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(3-ethoxybenzyl)-N-ethyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.803193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5098548
• LogD (pH = 7.4): 3.511066
• Log P: 3.5110815
• 摩尔折射率: 111.5777 cm^3
• 极化性: 42.954674 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 7