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

• ChemBase编号: 713382
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(CNC(=O)COC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: COCC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O2/c1-21(11-8-15-7-3-4-9-18-15)17-14(6-5-10-19-17)12-20-16(22)13-23-2/h3-7,9-10H,8,11-13H2,1-2H3,(H,20,22)
• InChIKey: GCHZKIKTQFNIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8503065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08895875
• LogD (pH = 7.4): 1.0234425
• Log P: 1.0538536
• 摩尔折射率: 89.6467 cm^3
• 极化性: 33.978226 Å^3
• 极化表面积: 67.35 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: 0.39
• LOG S: -0.53
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8