methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 844983
• 分子式: C15H18N4S
• 平均质量: 286.39522
• 单一同位素质量: 286.1252176
• SMILES: c1(n2c(nc1C)scc2)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C15H18N4S/c1-11-14(19-8-9-20-15(19)17-11)10-18(3)12(2)13-6-4-5-7-16-13/h4-9,12H,10H2,1-3H3
• InChIKey: KZEYIPDYQDCNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72119904
• LogD (pH = 7.4): 1.8649253
• Log P: 1.9430556
• 摩尔折射率: 92.9515 cm^3
• 极化性: 31.314835 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: 1.83
• LOG S: -0.54
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4