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

• ChemBase编号: 422009
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(nc(nc1C1CCN(c2ncccn2)CC1)C1CC1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1C1CCN(CC1)c1ncccn1)C1CC1
• InChI: InChI=1S/C20H23N7/c1-14-4-2-9-21-18(14)27-19(24-17(25-27)15-5-6-15)16-7-12-26(13-8-16)20-22-10-3-11-23-20/h2-4,9-11,15-16H,5-8,12-13H2,1H3
• InChIKey: NGKVEOPSSJHVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7237895
• LogD (pH = 7.4): 3.7261975
• Log P: 3.7262282
• 摩尔折射率: 106.091 cm^3
• 极化性: 38.784534 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: 2.34
• LOG S: -3.83
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4