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

• ChemBase编号: 706902
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H23N3O/c1-19(10-11-19)18(23)21-13-16-9-6-12-20-17(16)22(2)14-15-7-4-3-5-8-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: OOPPTHHESYDVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7743878
• LogD (pH = 7.4): 3.4392908
• Log P: 3.4629734
• 摩尔折射率: 93.0732 cm^3
• 极化性: 35.375713 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6