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

• ChemBase编号: 664772
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(CN2CC(OCc3ncccc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-3-9-22-18(6-1)16-27-19-7-5-11-26(15-19)14-17-12-24-21(25-13-17)20-8-2-4-10-23-20/h1-4,6,8-10,12-13,19H,5,7,11,14-16H2
• InChIKey: DYZNQRYWNSHJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-pyridinyl)-5-{[3-(2-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): 0.21228431
• LogD (pH = 7.4): 1.9417315
• Log P: 2.4512916
• 摩尔折射率: 114.3354 cm^3
• 极化性: 41.006226 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: 1.49
• LOG S: -0.8
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6