5-ethyl-2-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 818031
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1nc(cn1C1CCN(c2ncc(cn2)CC)CC1)c1ncccc1
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N7/c1-2-14-11-20-18(21-12-14)24-9-6-15(7-10-24)25-13-17(22-23-25)16-5-3-4-8-19-16/h3-5,8,11-13,15H,2,6-7,9-10H2,1H3
• InChIKey: PUZSNZRURDQVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8513358
• LogD (pH = 7.4): 2.8526587
• Log P: 2.8526757
• 摩尔折射率: 107.7558 cm^3
• 极化性: 37.27287 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.31
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4