4-{[2-(ethylamino)pyrimidin-5-yl]formamido}-N,4-dimethylpentanamide

• ChemBase编号: 387962
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(CCC(=O)NC)(C)C
• InChI: InChI=1S/C14H23N5O2/c1-5-16-13-17-8-10(9-18-13)12(21)19-14(2,3)7-6-11(20)15-4/h8-9H,5-7H2,1-4H3,(H,15,20)(H,19,21)(H,16,17,18)
• InChIKey: JHPLXGWYUSUBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylamino)pyrimidin-5-yl]formamido}-N,4-dimethylpentanamide
• IUPAC传统名: 4-{[2-(ethylamino)pyrimidin-5-yl]formamido}-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912517
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2501232
• LogD (pH = 7.4): -0.25003493
• Log P: -0.25003368
• 摩尔折射率: 82.9007 cm^3
• 极化性: 30.337687 Å^3
• 极化表面积: 96.01 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: 3
• Log P: -0.65
• LOG S: -2.1
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7