methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 316431
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1ncsc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cscn1
• InChI: InChI=1S/C14H16N4S/c1-11-13(18-6-4-3-5-14(18)16-11)8-17(2)7-12-9-19-10-15-12/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: ZXSBJXZNTSGDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.123625785
• LogD (pH = 7.4): 1.1693493
• Log P: 1.2170553
• 摩尔折射率: 78.2469 cm^3
• 极化性: 29.463284 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.6
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4