6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 375053
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1ncccc1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C25H28N4O2/c1-29(16-14-19-9-4-5-15-26-19)17-20-12-13-22(24(30)27-20)25(31)28-23-11-6-8-18-7-2-3-10-21(18)23/h2-5,7,9-10,12-13,15,23H,6,8,11,14,16-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: SBUXMWIIYDWXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03400024
• LogD (pH = 7.4): 1.7912624
• Log P: 2.423299
• 摩尔折射率: 123.3554 cm^3
• 极化性: 46.6543 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7