4-methyl-2-(pyridin-3-yl)-6-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 574376
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(N2CC(Cc3cnccc3)CCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5/c1-16-11-20(25-21(24-16)19-7-3-9-23-14-19)26-10-4-6-18(15-26)12-17-5-2-8-22-13-17/h2-3,5,7-9,11,13-14,18H,4,6,10,12,15H2,1H3
• InChIKey: QXUWECNIZUYGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 114.4628 cm^3
• 极化性: 39.775856 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9696145
• LogD (pH = 7.4): 3.6978176
• Log P: 3.7136352

Provided by Chembridge

• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.37