1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 676696
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(19-15-26-8-7-22-14-20(26)23-19)25-11-9-24(10-12-25)18-6-5-16-3-1-2-4-17(16)13-18/h1-4,15,18,22H,5-14H2
• InChIKey: OFJRWQGOGFBTJU-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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -1.5002307
• LogD (pH = 7.4): 1.1920952
• Log P: 1.6267631
• 摩尔折射率: 106.0138 cm^3
• 极化性: 40.462795 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.42
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2