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

• ChemBase编号: 344316
• 分子式: C23H29N7OS
• 平均质量: 451.58766
• 单一同位素质量: 451.21542958
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n2c(nc1C)cccc2)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN(Cc1c(C)nc3n1cccc3)C)ccs2
• InChI: InChI=1S/C23H29N7OS/c1-17-18(29-10-5-4-7-20(29)24-17)15-27(3)16-19-21(25-23-30(19)13-14-32-23)22(31)28-9-6-8-26(2)11-12-28/h4-5,7,10,13-14H,6,8-9,11-12,15-16H2,1-3H3
• InChIKey: JLIDVDAAFNWEAO-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-methylimidazo[1,2-a]pyridin-3-yl}methyl)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-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: N-methyl-1-{6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8133721
• LogD (pH = 7.4): 0.24931589
• Log P: 0.8077187
• 摩尔折射率: 140.3079 cm^3
• 极化性: 48.033764 Å^3
• 极化表面积: 61.39 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: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.69
• 极化表面积: 61.39 Å^2
• 可自由旋转的化学键: 5