1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(2-phenylethyl)piperazine

• ChemBase编号: 671662
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-19(17-15-24-9-7-20-14-18(24)21-17)23-12-10-22(11-13-23)8-6-16-4-2-1-3-5-16/h1-5,15,20H,6-14H2
• InChIKey: GIWPHGYMMCCAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(2-phenylethyl)piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(2-phenylethyl)piperazine
• 别名: 2-{[4-(2-phenylethyl)-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6103318
• LogD (pH = 7.4): 0.8504294
• Log P: 1.0825388
• 摩尔折射率: 98.433 cm^3
• 极化性: 37.586773 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4