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

• ChemBase编号: 445431
• 分子式: C15H20N10
• 平均质量: 340.3863
• 单一同位素质量: 340.18724069
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)N)CC1)C)Cn1ncnc1
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H20N10/c1-23-13(8-25-10-17-9-19-25)21-22-14(23)11-3-6-24(7-4-11)15-18-5-2-12(16)20-15/h2,5,9-11H,3-4,6-8H2,1H3,(H2,16,18,20)
• InChIKey: IPRDUURDVZGWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.5869176
• LogD (pH = 7.4): -0.509938
• Log P: -0.3214018
• 摩尔折射率: 108.4325 cm^3
• 极化性: 33.863262 Å^3
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.1
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 4