2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 685682
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)NCC(N(c2ccccc2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(N(c1ccccc1)C)C
• InChI: InChI=1S/C17H23N5O/c1-4-18-17-20-11-14(12-21-17)16(23)19-10-13(2)22(3)15-8-6-5-7-9-15/h5-9,11-13H,4,10H2,1-3H3,(H,19,23)(H,18,20,21)
• InChIKey: BAXOGIPJTFFENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.91503
• LogD (pH = 7.4): 1.9581847
• Log P: 1.9587637
• 摩尔折射率: 94.5222 cm^3
• 极化性: 34.2986 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.69868

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7