1-(5-{[4-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-methyl-1,4-diazepane

• ChemBase编号: 589577
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)COC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H31N5O2S/c1-22-6-3-7-24(11-10-22)19(26)18-17(25-12-13-28-20(25)21-18)14-23-8-4-16(5-9-23)15-27-2/h12-13,16H,3-11,14-15H2,1-2H3
• InChIKey: BJEADPQRCQQUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-methyl-1,4-diazepane
• IUPAC传统名: 1-(5-{[4-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-methyl-1,4-diazepane
• 别名: 5-{[4-(methoxymethyl)-1-piperidinyl]methyl}-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3613136
• LogD (pH = 7.4): -0.08607965
• Log P: 0.66735756
• 摩尔折射率: 124.6414 cm^3
• 极化性: 42.903778 Å^3
• 极化表面积: 53.32 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: 0.29
• LOG S: -1.13
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4