N'-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]ethanediamide

• ChemBase编号: 861680
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(CNC(=O)C(=O)N)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: NC(=O)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C16H19N5O2/c1-21(10-7-13-6-2-3-8-18-13)15-12(5-4-9-19-15)11-20-16(23)14(17)22/h2-6,8-9H,7,10-11H2,1H3,(H2,17,22)(H,20,23)
• InChIKey: HFZFFDRXJOCTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]ethanediamide
• IUPAC传统名: N'-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]ethanediamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 12.170333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5842141
• LogD (pH = 7.4): 0.35021323
• Log P: 0.38062668
• 摩尔折射率: 86.8104 cm^3
• 极化性: 32.66916 Å^3
• 极化表面积: 101.21 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: 2
• Log P: -0.06
• LOG S: -1.44
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7