2-(carbamoylamino)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 702545
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c(CNC(=O)CNC(=O)N)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(NCc1cccnc1N(CCc1ccccn1)C)CNC(=O)N
• InChI: InChI=1S/C17H22N6O2/c1-23(10-7-14-6-2-3-8-19-14)16-13(5-4-9-20-16)11-21-15(24)12-22-17(18)25/h2-6,8-9H,7,10-12H2,1H3,(H,21,24)(H3,18,22,25)
• InChIKey: SJSQEHWRFLTQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423126
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1757511
• LogD (pH = 7.4): -0.24126482
• Log P: -0.21085364
• 摩尔折射率: 94.6735 cm^3
• 极化性: 35.653175 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -1.14
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 8