2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 446417
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)NCc2ccc(c3ccccc3)cc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-2-21-20-23-13-18(14-24-20)19(25)22-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: ZNTWHHNNIKXATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(4-biphenylylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.688129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0040329
• LogD (pH = 7.4): 3.004121
• Log P: 3.0041225
• 摩尔折射率: 101.3346 cm^3
• 极化性: 38.602005 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.39
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6