3-{methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 577494
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(c1ncccc1C)C(N(CCC(=O)Nc1cnccc1)C)C
• Canonical SMILES: O=C(Nc1cccnc1)CCN(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C18H24N4O/c1-14-6-4-10-20-17(14)12-15(2)22(3)11-8-18(23)21-16-7-5-9-19-13-16/h4-7,9-10,13,15H,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: VKMAFOAGTWPDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3970294
• LogD (pH = 7.4): 0.21911618
• Log P: 1.8770767
• 摩尔折射率: 92.9854 cm^3
• 极化性: 35.43023 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.18
• LOG S: -2.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7