1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 755775
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12nc(CC(=O)N3CC(Cn4nnc(c4)CN)CCC3)cn1ccs2
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H21N7OS/c17-7-14-11-23(20-19-14)9-12-2-1-3-21(8-12)15(24)6-13-10-22-4-5-25-16(22)18-13/h4-5,10-12H,1-3,6-9,17H2
• InChIKey: MZHCMLXMJRBQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 1-(1-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5555978
• LogD (pH = 7.4): -0.87707776
• Log P: 0.02352337
• 摩尔折射率: 117.5154 cm^3
• 极化性: 36.133102 Å^3
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5