N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 686975
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H17N5O/c1-11-5-6-16-21-14(10-22(16)9-11)17(23)19-8-15-18-7-12-3-2-4-13(12)20-15/h5-7,9-10H,2-4,8H2,1H3,(H,19,23)
• InChIKey: JFUHRWACLCGPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9773294
• LogD (pH = 7.4): 1.9863685
• Log P: 1.9864852
• 摩尔折射率: 87.8257 cm^3
• 极化性: 32.185986 Å^3
• 极化表面积: 72.18 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: 1.86
• LOG S: -3.03
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3