1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 402223
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c12n(ncc1CNC(=O)c1n(ccn1)C)cccn2
• Canonical SMILES: O=C(c1nccn1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C12H12N6O/c1-17-6-4-14-11(17)12(19)15-7-9-8-16-18-5-2-3-13-10(9)18/h2-6,8H,7H2,1H3,(H,15,19)
• InChIKey: RPBIQPQOOKCHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}imidazole-2-carboxamide
• 别名: 1-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.067224935
• LogD (pH = 7.4): -0.06551022
• Log P: -0.065486975
• 摩尔折射率: 79.69 cm^3
• 极化性: 25.290262 Å^3
• 极化表面积: 77.11 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: 1
• Log P: -0.65
• LOG S: -1.82
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3