5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 844699
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nc(ncc1c1nc(nn1c1ccccn1)C1CC1)c1cccnc1
• InChI: InChI=1S/C20H17N7/c1-13-16(12-23-18(24-13)15-5-4-9-21-11-15)20-25-19(14-7-8-14)26-27(20)17-6-2-3-10-22-17/h2-6,9-12,14H,7-8H2,1H3
• InChIKey: CJWBBAJJMZHMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3841455
• LogD (pH = 7.4): 3.3925414
• Log P: 3.39265
• 摩尔折射率: 123.3856 cm^3
• 极化性: 39.30969 Å^3
• 极化表面积: 82.27 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4