4-ethyl-6-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 410725
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(CC3=Cc4c(OC3)c(OC)ccc4)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C21H26N4O2/c1-3-18-12-20(23-15-22-18)25-9-7-24(8-10-25)13-16-11-17-5-4-6-19(26-2)21(17)27-14-16/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3
• InChIKey: IDBXOOAFELDMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2432269
• LogD (pH = 7.4): 2.801064
• Log P: 2.9314759
• 摩尔折射率: 108.3859 cm^3
• 极化性: 40.70133 Å^3
• 极化表面积: 50.72 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: 2.56
• LOG S: -3.05
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5