5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 409058
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1(ncc(CN2CC=C(CC2)c2ccccc2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)C1=CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H20N4/c1-2-6-18(7-3-1)19-9-12-25(13-10-19)16-17-14-23-21(24-15-17)20-8-4-5-11-22-20/h1-9,11,14-15H,10,12-13,16H2
• InChIKey: UKESVGRJDATLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl]-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4295876
• LogD (pH = 7.4): 3.1858225
• Log P: 3.7955046
• 摩尔折射率: 111.6288 cm^3
• 极化性: 39.26749 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.94
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4