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

• ChemBase编号: 559056
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)N)Cn1cncc1
• InChI: InChI=1S/C17H23N9/c1-2-26-16(10-24-8-5-19-12-24)22-23-17(26)13-3-6-25(7-4-13)15-9-14(18)20-11-21-15/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H2,18,20,21)
• InChIKey: LMJNXAIWMZKWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{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: 6-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{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

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.750896
• LogD (pH = 7.4): 0.03654801
• Log P: 0.31494328
• 摩尔折射率: 103.3226 cm^3
• 极化性: 36.545982 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: 0.26
• LOG S: -3.31
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5