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

• ChemBase编号: 832815
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2nc(N3CCC(CC3)OCc3cnccc3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-14-10-21-19(24-17(14)18-22-13-23-25(18)2)26-8-5-16(6-9-26)27-12-15-4-3-7-20-11-15/h3-4,7,10-11,13,16H,5-6,8-9,12H2,1-2H3
• InChIKey: ZTOXWOLENPEFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9095218
• LogD (pH = 7.4): 1.9691058
• Log P: 1.9699345
• 摩尔折射率: 125.8764 cm^3
• 极化性: 39.11934 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.49
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5