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

• ChemBase编号: 749782
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1c(n(nc1C1CC1)c1cc(ncc1)C)C1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCN(CC1)c1ncccn1)C1CC1
• InChI: InChI=1S/C20H23N7/c1-14-13-17(5-10-21-14)27-19(24-18(25-27)15-3-4-15)16-6-11-26(12-7-16)20-22-8-2-9-23-20/h2,5,8-10,13,15-16H,3-4,6-7,11-12H2,1H3
• InChIKey: WDSWNRXRSYXAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[3-cyclopropyl-1-(2-methylpyridin-4-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): 1.306149
• LogD (pH = 7.4): 2.0664077
• Log P: 2.800774
• 摩尔折射率: 105.3278 cm^3
• 极化性: 39.4464 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