methyl(pyrazin-2-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 525937
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nccnc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C17H20N6OS/c1-21(11-13-10-18-4-5-19-13)12-14-15(16(24)22-6-2-3-7-22)20-17-23(14)8-9-25-17/h4-5,8-10H,2-3,6-7,11-12H2,1H3
• InChIKey: WRGBFKWYCMQEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14859939
• LogD (pH = 7.4): 0.11034975
• Log P: 0.114889
• 摩尔折射率: 107.75 cm^3
• 极化性: 36.33667 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5