N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 697155
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC1(O)CNCC1
• InChI: InChI=1S/C12H16N4O2S/c1-8-9(16-4-5-19-11(16)15-8)10(17)14-7-12(18)2-3-13-6-12/h4-5,13,18H,2-3,6-7H2,1H3,(H,14,17)
• InChIKey: HZLVYVCWMJVCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.497794
• LogD (pH = 7.4): -4.089987
• Log P: -1.2635964
• 摩尔折射率: 83.4294 cm^3
• 极化性: 27.29269 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.92
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3