N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 491508
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H21N7O2S/c1-12-23-25-11-14(22-18(25)28-12)9-21-16(26)8-15-17(27)20-6-7-24(15)10-13-4-2-3-5-19-13/h2-5,11,15H,6-10H2,1H3,(H,20,27)(H,21,26)
• InChIKey: CKAXQQFMVJBWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.202835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58083737
• LogD (pH = 7.4): -0.41872635
• Log P: -0.41621923
• 摩尔折射率: 124.0865 cm^3
• 极化性: 39.578667 Å^3
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.85
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 6