N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 475600
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(CNC(=O)CN(Cc2cnccc2)C)cccn1)N(C)C
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)17-15(7-5-9-19-17)11-20-16(23)13-22(3)12-14-6-4-8-18-10-14/h4-10H,11-13H2,1-3H3,(H,20,23)
• InChIKey: NXOOQEJXCNNVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-{[2-(dimethylamino)-3-pyridinyl]methyl}-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.055237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1522517
• LogD (pH = 7.4): 0.6965557
• Log P: 0.800989
• 摩尔折射率: 92.4451 cm^3
• 极化性: 34.882607 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.78
• LOG S: -1.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6