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

• ChemBase编号: 641698
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(ncc2)N)CCC1)C
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H28N8/c1-24-16(13-25-9-3-2-4-10-25)22-23-17(24)14-6-5-11-26(12-14)15-7-8-20-18(19)21-15/h7-8,14H,2-6,9-13H2,1H3,(H2,19,20,21)
• InChIKey: GMBXDHBLMYBULI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.83036
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6176857
• LogD (pH = 7.4): 0.7818587
• Log P: 1.160455
• 摩尔折射率: 106.2731 cm^3
• 极化性: 38.3602 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.92
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4