N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyanocyclopropane-1-carboxamide

• ChemBase编号: 503129
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-23(13-15-6-3-2-4-7-15)17-16(8-5-11-21-17)12-22-18(24)19(14-20)9-10-19/h2-8,11H,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: VPDZORSICRJQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyanocyclopropane-1-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyanocyclopropane-1-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyanocyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.642379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0235028
• LogD (pH = 7.4): 2.6840506
• Log P: 2.712615
• 摩尔折射率: 93.7697 cm^3
• 极化性: 35.210068 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6