6-methyl-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-3-carboxylic acid

• ChemBase编号: 718131
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(C(=O)O)ccc(n1)C)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1ccc(c(n1)N(Cc1csc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)14-17-11(8-21-14)7-18(4)13-12(15(19)20)6-5-10(3)16-13/h5-6,8-9H,7H2,1-4H3,(H,19,20)
• InChIKey: MOOQDMIZAMCFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}-6-methylpyridine-3-carboxylic acid
• 别名: 2-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.9299629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9529556
• LogD (pH = 7.4): 0.5552968
• Log P: 0.95846444
• 摩尔折射率: 83.4318 cm^3
• 极化性: 31.190742 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.78
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5