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

• ChemBase编号: 438869
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(CC(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C18H25N5O/c1-22(2)14-17(24)21-13-15-7-6-11-20-18(15)23(3)12-9-16-8-4-5-10-19-16/h4-8,10-11H,9,12-14H2,1-3H3,(H,21,24)
• InChIKey: DVCOGYRUOFOLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8379973
• LogD (pH = 7.4): 0.7343165
• Log P: 1.1194736
• 摩尔折射率: 96.6223 cm^3
• 极化性: 36.651085 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.85
• LOG S: -1.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8