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

• ChemBase编号: 321293
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N5O/c27-20(18-14-25-2-1-22-13-19(25)23-18)24-3-5-26(6-4-24)21-10-15-7-16(11-21)9-17(8-15)12-21/h14-17,22H,1-13H2
• InChIKey: OILSOHYOHILCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperazine
• 别名: 2-{[4-(1-adamantyl)-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): -2.9277282
• LogD (pH = 7.4): -0.16685788
• Log P: 1.160811
• 摩尔折射率: 104.6822 cm^3
• 极化性: 40.61915 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: 0.96
• LOG S: -2.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2