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

• ChemBase编号: 630606
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(CNC(=O)Cc2cnccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O/c1-26(13-9-19-8-2-3-11-23-19)21-18(7-5-12-24-21)16-25-20(27)14-17-6-4-10-22-15-17/h2-8,10-12,15H,9,13-14,16H2,1H3,(H,25,27)
• InChIKey: YRZCPKFDQNUPLD-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]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.988312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7987003
• LogD (pH = 7.4): 1.8130841
• Log P: 1.8446425
• 摩尔折射率: 105.7583 cm^3
• 极化性: 40.135376 Å^3
• 极化表面积: 71.01 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: 0.66
• LOG S: -1.1
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8