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

• ChemBase编号: 587606
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c1(c(n2c(n1)scc2)CN(CC(C)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CC(CN(Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C)C)C
• InChI: InChI=1S/C18H29N5OS/c1-14(2)12-21(4)13-15-16(19-18-23(15)10-11-25-18)17(24)22-7-5-6-20(3)8-9-22/h10-11,14H,5-9,12-13H2,1-4H3
• InChIKey: DBBWKLKHKVGRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})(2-methylpropyl)amine
• IUPAC传统名: methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})(2-methylpropyl)amine
• 别名: N,2-dimethyl-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3175056
• LogD (pH = 7.4): 0.1357747
• Log P: 1.4898739
• 摩尔折射率: 115.0921 cm^3
• 极化性: 39.24041 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5