methyl 6-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 752835
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(ccs1)C)CN(Cc1nc(C(=O)OC)ccc1)CC(C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)10-20(12-17-14(3)8-9-23-17)11-15-6-5-7-16(19-15)18(21)22-4/h5-9,13H,10-12H2,1-4H3
• InChIKey: AUIUBPZHHFMSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-({isobutyl[(3-methyl-2-thienyl)methyl]amino}methyl)pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.851249
• LogD (pH = 7.4): 3.619869
• Log P: 4.3628483
• 摩尔折射率: 93.8628 cm^3
• 极化性: 36.42981 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8