N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 746017
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C17H17N5O/c1-11-15(22-7-3-6-18-17(22)21-11)16(23)20-10-12-8-13-4-2-5-14(13)19-9-12/h3,6-9H,2,4-5,10H2,1H3,(H,20,23)
• InChIKey: NFSAZQZWSYRGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06019275
• LogD (pH = 7.4): 0.3133519
• Log P: 0.32138476
• 摩尔折射率: 88.1468 cm^3
• 极化性: 32.198505 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: 1.41
• LOG S: -1.35
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3