4-methoxy-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 384237
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(N2CCN(c3c(cncc3)C)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C15H19N5O/c1-12-10-16-4-3-13(12)19-5-7-20(8-6-19)14-9-15(21-2)18-11-17-14/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: LFCLOYYAWYBMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidine
• 别名: 4-methoxy-6-[4-(3-methylpyridin-4-yl)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): 1.1716082
• LogD (pH = 7.4): 1.2992629
• Log P: 2.223012
• 摩尔折射率: 83.674 cm^3
• 极化性: 30.433859 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.36
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3