N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 633469
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12nc(cn1cccn2)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C20H23N5O/c26-19(22-13-18-15-25-12-4-9-21-20(25)23-18)17-7-5-16(6-8-17)14-24-10-2-1-3-11-24/h4-9,12,15H,1-3,10-11,13-14H2,(H,22,26)
• InChIKey: OUEQHGALTKFOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.722943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6957401
• LogD (pH = 7.4): -0.07761606
• Log P: 1.4793192
• 摩尔折射率: 103.5398 cm^3
• 极化性: 38.513073 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5