N-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 544036
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC1CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H22N4O3/c1-3-10-25-18(15-6-8-16(28-2)9-7-15)13-24-12-17(23-19(24)21(25)27)20(26)22-11-14-4-5-14/h3,6-9,12-14H,1,4-5,10-11H2,2H3,(H,22,26)
• InChIKey: RKYSQAOXQBCMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9391365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.052956
• LogD (pH = 7.4): 2.052956
• Log P: 2.052956
• 摩尔折射率: 106.5212 cm^3
• 极化性: 39.72765 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7