2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-2-yl)pyrimidine

• ChemBase编号: 626891
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H24N6/c1-16-21-11-15-25(16)12-6-17-7-13-26(14-8-17)20-23-10-5-19(24-20)18-4-2-3-9-22-18/h2-5,9-11,15,17H,6-8,12-14H2,1H3
• InChIKey: SCZJBCDVEZAPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-2-yl)pyrimidine
• 别名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-4-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.88842
• LogD (pH = 7.4): 2.6580875
• Log P: 2.9031878
• 摩尔折射率: 102.6414 cm^3
• 极化性: 40.005383 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5