methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 525425
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1ncncc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H24N6OS/c1-14(15-6-7-20-13-21-15)23(2)12-16-17(22-19-25(16)10-11-27-19)18(26)24-8-4-3-5-9-24/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3
• InChIKey: OTDIFMZZMKASKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1641083
• LogD (pH = 7.4): 1.6292936
• Log P: 1.6400564
• 摩尔折射率: 117.823 cm^3
• 极化性: 40.00925 Å^3
• 极化表面积: 66.63 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.95
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5