4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 543935
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2cc(ncn2)OC)CCC1)C
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8O/c1-23-15(10-24-7-5-18-12-24)21-22-17(23)13-4-3-6-25(9-13)14-8-16(26-2)20-11-19-14/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3
• InChIKey: QJPIRKUNKNOXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• 别名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.1897277
• LogD (pH = 7.4): 0.72363085
• Log P: 0.78529745
• 摩尔折射率: 100.1828 cm^3
• 极化性: 36.103813 Å^3
• 极化表面积: 86.78 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: 0.48
• LOG S: -2.19
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5