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

• ChemBase编号: 766825
• 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: C/C=C/CC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H24N4O/c1-3-4-10-18(24)22-15-16-8-7-13-21-19(16)23(2)14-11-17-9-5-6-12-20-17/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,22,24)/b4-3+
• InChIKey: CDKCTINFYCDIFZ-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.308709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4908267
• LogD (pH = 7.4): 2.4253154
• Log P: 2.4557266
• 摩尔折射率: 98.1388 cm^3
• 极化性: 36.7279 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8