2-methyl-N-[2-(5-methyl-1H-indol-3-yl)pyridin-3-yl]propanamide

• ChemBase编号: 783269
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1c(NC(=O)C(C)C)cccn1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H19N3O/c1-11(2)18(22)21-16-5-4-8-19-17(16)14-10-20-15-7-6-12(3)9-13(14)15/h4-11,20H,1-3H3,(H,21,22)
• InChIKey: PTBVDNLYTUNQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methyl-1H-indol-3-yl)pyridin-3-yl]propanamide
• IUPAC传统名: 2-methyl-N-[2-(5-methyl-1H-indol-3-yl)pyridin-3-yl]propanamide
• 别名: 2-methyl-N-[2-(5-methyl-1H-indol-3-yl)pyridin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.260314
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8767536
• LogD (pH = 7.4): 3.8819919
• Log P: 3.882065
• 摩尔折射率: 88.8574 cm^3
• 极化性: 36.013515 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.93
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3