2-(pyridin-2-yl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 669624
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(CN2CCC(CC2)OCc2cnccc2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-2-9-23-20(5-1)21-24-13-18(14-25-21)15-26-10-6-19(7-11-26)27-16-17-4-3-8-22-12-17/h1-5,8-9,12-14,19H,6-7,10-11,15-16H2
• InChIKey: KTHCUODNMYGJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-pyridinyl)-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.69797945
• LogD (pH = 7.4): 1.1370635
• Log P: 1.8896928
• 摩尔折射率: 115.0784 cm^3
• 极化性: 41.005077 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.82
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6