1-(adamantan-1-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 394520
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H29N5O/c1-15-19(27-4-2-3-23-21(27)24-15)20(28)25-5-7-26(8-6-25)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,16-18H,5-14H2,1H3
• InChIKey: JOJRQHLBKCPMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9387839
• LogD (pH = 7.4): -0.2370781
• Log P: 1.0951846
• 摩尔折射率: 109.7973 cm^3
• 极化性: 41.409298 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2