3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide

• ChemBase编号: 637516
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(C(=O)NCCC(=O)Nc2ccccc2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c1-16-15-18-9-11(10-19-15)14(22)17-8-7-13(21)20-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,22)(H,20,21)(H,16,18,19)
• InChIKey: BKQZDQAQYLSZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide
• IUPAC传统名: 3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.584466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42481717
• LogD (pH = 7.4): 0.42491242
• Log P: 0.4249139
• 摩尔折射率: 85.8985 cm^3
• 极化性: 30.700745 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.72
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6