methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 664423
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: n1c(c(sc1)CCN(Cc1ncccc1)C)C
• Canonical SMILES: CN(Cc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C13H17N3S/c1-11-13(17-10-15-11)6-8-16(2)9-12-5-3-4-7-14-12/h3-5,7,10H,6,8-9H2,1-2H3
• InChIKey: ZLHKAVXKRVSMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl](pyridin-2-ylmethyl)amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44221225
• LogD (pH = 7.4): 1.2550199
• Log P: 1.7141787
• 摩尔折射率: 70.9836 cm^3
• 极化性: 27.361616 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 1.37
• LOG S: 0.13
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5