1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 724049
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc2n(c1)cccn2
• InChI: InChI=1S/C18H21N5O2/c24-17(20-10-15-12-23-8-3-6-19-18(23)21-15)14-4-1-7-22(11-14)13-16-5-2-9-25-16/h2-3,5-6,8-9,12,14H,1,4,7,10-11,13H2,(H,20,24)
• InChIKey: IZAXGMABLZOCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.689871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6401513
• LogD (pH = 7.4): -0.8935231
• Log P: 0.26063487
• 摩尔折射率: 94.7604 cm^3
• 极化性: 35.614544 Å^3
• 极化表面积: 75.67 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.17
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5