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

• ChemBase编号: 789166
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1nc(cn1CC1CN(Cc2cnc(nc2)C)CCC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)Cc1cnc(nc1)C
• InChI: InChI=1S/C17H26N6/c1-3-5-17-13-23(21-20-17)12-15-6-4-7-22(10-15)11-16-8-18-14(2)19-9-16/h8-9,13,15H,3-7,10-12H2,1-2H3
• InChIKey: CPIUFHFMBFEJIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62123996
• LogD (pH = 7.4): 1.1590354
• Log P: 1.8976337
• 摩尔折射率: 103.2094 cm^3
• 极化性: 34.88146 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6