methyl 6-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}pyridine-3-carboxylate

• ChemBase编号: 314606
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1ncc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(nc1)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H19N3O2/c1-12-14-6-4-5-7-15(14)20-16(12)11-21(2)17-9-8-13(10-19-17)18(22)23-3/h4-10,20H,11H2,1-3H3
• InChIKey: LRMXZBYPTSYLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}pyridine-3-carboxylate
• 别名: methyl 6-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}nicotinate

理论计算性质

JChem

• Acid pKa: 16.757483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6784005
• LogD (pH = 7.4): 3.717683
• Log P: 3.7182093
• 摩尔折射率: 91.2863 cm^3
• 极化性: 35.240013 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.61
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5