N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 741421
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12nc(cn1cccn2)CNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C17H18N4OS/c1-11-3-4-14-12(7-11)8-15(23-14)16(22)19-9-13-10-21-6-2-5-18-17(21)20-13/h2,5-6,8,10-11H,3-4,7,9H2,1H3,(H,19,22)
• InChIKey: QETVZHZLAIAEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4709742
• LogD (pH = 7.4): 2.4721355
• Log P: 2.4721503
• 摩尔折射率: 91.7139 cm^3
• 极化性: 33.677265 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.28
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3