2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 623879
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H28N6/c1-15-4-3-7-22-20(15)26-12-10-25(11-13-26)19-14-18(23-16(2)24-19)17-5-8-21-9-6-17/h3-4,7,14,17,21H,5-6,8-13H2,1-2H3
• InChIKey: IFACHXLUMVMAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-(piperidin-4-yl)pyrimidine
• 别名: 2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3493003
• LogD (pH = 7.4): 0.7024634
• Log P: 3.3164804
• 摩尔折射率: 106.8583 cm^3
• 极化性: 39.603287 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.59
• LOG S: -2.12
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3