N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 423055
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C(NC)(C)C)cccn1
• Canonical SMILES: CNC(C(=O)NCc1cccnc1N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C19H26N4O/c1-19(2,20-3)18(24)22-13-16-11-8-12-21-17(16)23(4)14-15-9-6-5-7-10-15/h5-12,20H,13-14H2,1-4H3,(H,22,24)
• InChIKey: SITNLULCRCXCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 15.332904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1061239
• LogD (pH = 7.4): 1.0031606
• Log P: 2.6371436
• 摩尔折射率: 98.5145 cm^3
• 极化性: 37.633976 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.86
• LOG S: -3.17
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7