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

• ChemBase编号: 451413
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)N)Cn1cccn1
• InChI: InChI=1S/C17H23N9/c1-2-26-16(11-25-7-3-6-21-25)22-23-17(26)13-4-8-24(9-5-13)15-10-14(18)19-12-20-15/h3,6-7,10,12-13H,2,4-5,8-9,11H2,1H3,(H2,18,19,20)
• InChIKey: RRYIEGRAHHANIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-ethyl-5-(1H-pyrazol-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): -0.90289396
• LogD (pH = 7.4): 0.41990995
• Log P: 0.63759726
• 摩尔折射率: 114.3745 cm^3
• 极化性: 36.53989 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: 0.63
• LOG S: -2.31
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5