4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 693248
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cnc(nc2)N2CCOCC2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1cnc(nc1)N1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-17-5-3-4-6-20(17)26-8-7-25(18(2)15-26)16-19-13-22-21(23-14-19)24-9-11-27-12-10-24/h3-6,13-14,18H,7-12,15-16H2,1-2H3
• InChIKey: JFUZMTWCOXMYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4963157
• LogD (pH = 7.4): 3.003222
• Log P: 3.2276978
• 摩尔折射率: 110.7227 cm^3
• 极化性: 41.351147 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 2.56
• LOG S: -3.06
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4