2-(carbamoylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 833872
• 分子式: C11H17N5O2
• 平均质量: 251.28498
• 单一同位素质量: 251.13822481
• SMILES: C(=O)(NCC(=O)NCCNc1c(cncc1)C)N
• Canonical SMILES: O=C(CNC(=O)N)NCCNc1ccncc1C
• InChI: InChI=1S/C11H17N5O2/c1-8-6-13-3-2-9(8)14-4-5-15-10(17)7-16-11(12)18/h2-3,6H,4-5,7H2,1H3,(H,13,14)(H,15,17)(H3,12,16,18)
• InChIKey: KUOKCACEAZGPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{2-[(3-methylpyridin-4-yl)amino]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.636996
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6597762
• LogD (pH = 7.4): -2.6073987
• Log P: -1.6751931
• 摩尔折射率: 68.0099 cm^3
• 极化性: 25.150637 Å^3
• 极化表面积: 109.14 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: 3
• 质子供体: 4
• Log P: -1.03
• LOG S: -1.46
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 6