2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 702749
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: c1(C(=O)NCCNC(=O)c2cnc(nc2)NC)c(Cl)cccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H16ClN5O2/c1-17-15-20-8-10(9-21-15)13(22)18-6-7-19-14(23)11-4-2-3-5-12(11)16/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,23)(H,17,20,21)
• InChIKey: UJMKUNLMLSOBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7556011
• LogD (pH = 7.4): 0.75569624
• Log P: 0.75569785
• 摩尔折射率: 89.7061 cm^3
• 极化性: 32.435005 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: -0.02
• LOG S: -2.93
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6