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

• ChemBase编号: 824325
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCN(CC1)C1CCc3c(C1)cccc3)cccn2
• InChI: InChI=1S/C22H25N5O/c1-16-20(27-10-4-9-23-22(27)24-16)21(28)26-13-11-25(12-14-26)19-8-7-17-5-2-3-6-18(17)15-19/h2-6,9-10,19H,7-8,11-15H2,1H3
• InChIKey: SSBJGFDWKSHGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-methyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}imidazo[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): -0.52725565
• LogD (pH = 7.4): 1.1477456
• Log P: 1.5611367
• 摩尔折射率: 111.1289 cm^3
• 极化性: 41.25271 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: 2.26
• LOG S: -3.87
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2