N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 550113
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H21N5O2/c1-4-15(16-12-25-9-5-8-21-20(25)23-16)22-19(26)18-11-13-10-14(27-3)6-7-17(13)24(18)2/h5-12,15H,4H2,1-3H3,(H,22,26)
• InChIKey: RRASCMPLUHLHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.863737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8626025
• LogD (pH = 7.4): 1.8635981
• Log P: 1.8636109
• 摩尔折射率: 104.1969 cm^3
• 极化性: 39.839878 Å^3
• 极化表面积: 73.45 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: 1.88
• LOG S: -4.57
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5