7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 784518
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)c1)C(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C23H24N4O4/c1-31-18-8-6-16(7-9-18)20-13-25-12-19(22(29)26-10-2-3-17(26)14-28)24-21(25)23(30)27(20)11-15-4-5-15/h2-3,6-9,12-13,15,17,28H,4-5,10-11,14H2,1H3
• InChIKey: DJFLGFNUVIBWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-2-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.84

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.052108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2707381
• LogD (pH = 7.4): 1.2707381
• Log P: 1.2707381
• 摩尔折射率: 116.5673 cm^3
• 极化性: 43.32267 Å^3
• 极化表面积: 87.9 Å^2