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

• ChemBase编号: 756731
• 分子式: C16H23N11
• 平均质量: 369.42752
• 单一同位素质量: 369.21378979
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)N)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(N)nc(n1)N)Cn1ncnc1
• InChI: InChI=1S/C16H23N11/c1-2-27-14(8-26-10-19-9-20-26)23-24-15(27)11-3-5-25(6-4-11)13-7-12(17)21-16(18)22-13/h7,9-11H,2-6,8H2,1H3,(H4,17,18,21,22)
• InChIKey: QIEHVNMCAJTAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.082485
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.6733128
• LogD (pH = 7.4): -0.38045478
• Log P: -0.19906229
• 摩尔折射率: 118.195 cm^3
• 极化性: 36.84863 Å^3
• 极化表面积: 142.48 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.54
• 极化表面积: 142.48 Å^2
• 可自由旋转的化学键: 5