2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 831715
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(n1)N)Cn1cncc1
• InChI: InChI=1S/C17H23N9/c1-2-26-15(11-24-10-7-19-12-24)22-23-16(26)13-4-8-25(9-5-13)17-20-6-3-14(18)21-17/h3,6-7,10,12-13H,2,4-5,8-9,11H2,1H3,(H2,18,20,21)
• InChIKey: YIOXPYKMEJIWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3915043
• LogD (pH = 7.4): 0.15002877
• Log P: 0.39927176
• 摩尔折射率: 102.9551 cm^3
• 极化性: 36.55012 Å^3
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5