N-(2-{[(2,6-dimethylpyridin-3-yl)carbamoyl]amino}ethyl)acetamide

• ChemBase编号: 382708
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: n1c(c(NC(=O)NCCNC(=O)C)ccc1C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCNC(=O)C
• InChI: InChI=1S/C12H18N4O2/c1-8-4-5-11(9(2)15-8)16-12(18)14-7-6-13-10(3)17/h4-5H,6-7H2,1-3H3,(H,13,17)(H2,14,16,18)
• InChIKey: VGDBVHFHIQYPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2,6-dimethylpyridin-3-yl)carbamoyl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[(2,6-dimethylpyridin-3-yl)carbamoyl]amino}ethyl)acetamide
• 别名: N-[2-({[(2,6-dimethylpyridin-3-yl)amino]carbonyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.675559
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2992638
• LogD (pH = 7.4): -0.8426741
• Log P: -0.83198255
• 摩尔折射率: 68.9141 cm^3
• 极化性: 25.742296 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.43
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4