2-(methoxymethyl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 738640
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-26-16-21-22-13-17(14-23-21)15-24-8-10-25(11-9-24)20-7-6-18-4-2-3-5-19(18)12-20/h2-5,13-14,20H,6-12,15-16H2,1H3
• InChIKey: DVANZLMLQKATON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40253296
• LogD (pH = 7.4): 1.3612181
• Log P: 2.597453
• 摩尔折射率: 105.3413 cm^3
• 极化性: 40.525063 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.68
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5