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

• ChemBase编号: 437296
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(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)14-3-6-20-17(18)21-14/h3,6-7,10,12-13H,2,4-5,8-9,11H2,1H3,(H2,18,20,21)
• InChIKey: QXRQAGLKJTYEAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4438741
• LogD (pH = 7.4): 0.0896689
• Log P: 0.39927176
• 摩尔折射率: 102.9551 cm^3
• 极化性: 36.549946 Å^3
• 极化表面积: 103.57 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5