3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]but-2-enamide

• ChemBase编号: 707183
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(CNC(=O)C=C(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C19H24N4O/c1-15(2)13-18(24)22-14-16-7-6-11-21-19(16)23(3)12-9-17-8-4-5-10-20-17/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,22,24)
• InChIKey: SBCRTLFLHIIOOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3900385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6494116
• LogD (pH = 7.4): 2.583857
• Log P: 2.6142645
• 摩尔折射率: 97.7965 cm^3
• 极化性: 36.727898 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7