2-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 739088
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(c(CNC(=O)c2c(Cl)cccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C21H21ClN4O/c1-26(14-11-17-8-4-5-12-23-17)20-16(7-6-13-24-20)15-25-21(27)18-9-2-3-10-19(18)22/h2-10,12-13H,11,14-15H2,1H3,(H,25,27)
• InChIKey: IZAQROGXGDURQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.535455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7213433
• LogD (pH = 7.4): 3.6557868
• Log P: 3.6861942
• 摩尔折射率: 108.6686 cm^3
• 极化性: 40.857067 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: 2.91
• LOG S: -3.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7