N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 689288
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H16N4OS/c21-15(13-9-20-7-3-6-17-16(20)19-13)18-8-11-10-22-14-5-2-1-4-12(11)14/h3,6-7,9-10H,1-2,4-5,8H2,(H,18,21)
• InChIKey: CMBDNEVAKLAOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3570583
• LogD (pH = 7.4): 2.3570702
• Log P: 2.3570702
• 摩尔折射率: 87.5314 cm^3
• 极化性: 31.833988 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: 2.91
• LOG S: -3.96
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3