7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 727694
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)c1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H26N4O3/c1-30-18-9-7-17(8-10-18)20-15-26-14-19(22(28)25-11-3-2-4-12-25)24-21(26)23(29)27(20)13-16-5-6-16/h7-10,14-16H,2-6,11-13H2,1H3
• InChIKey: VIVXWCICBPYGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3957484
• LogD (pH = 7.4): 2.3957484
• Log P: 2.3957484
• 摩尔折射率: 114.3972 cm^3
• 极化性: 42.924488 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.9
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5