2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 835696
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(23-8-3-7-19-18(23)20-13)17(24)21-14-5-9-22(10-6-14)12-15-4-2-11-25-15/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,21,24)
• InChIKey: NUWLNNAHKAYJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.906089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3082354
• LogD (pH = 7.4): -0.5636676
• Log P: 0.5971432
• 摩尔折射率: 100.1873 cm^3
• 极化性: 37.121925 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4