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

• ChemBase编号: 754647
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(cc(n2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O2/c1-24-14(11-25-8-6-19-12-25)22-23-17(24)13-5-4-7-26(10-13)18-20-15(27-2)9-16(21-18)28-3/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3
• InChIKey: HSWSGBOZASGWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.7540987
• LogD (pH = 7.4): 1.2453544
• Log P: 1.3064122
• 摩尔折射率: 106.592 cm^3
• 极化性: 38.654404 Å^3
• 极化表面积: 96.01 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: 7
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6