2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 332368
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(sc2c1CCCC2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H19N3O2S/c1-19(9-13-11(16(20)21)5-4-8-17-13)10-15-18-12-6-2-3-7-14(12)22-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: VXTWDKIDHHCDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2698479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09613895
• LogD (pH = 7.4): -0.92000467
• Log P: 0.17471191
• 摩尔折射率: 85.3223 cm^3
• 极化性: 32.673668 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.24
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5