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

• ChemBase编号: 467387
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN1CCCCC1)C
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H28N8/c1-24-16(13-25-9-3-2-4-10-25)22-23-17(24)14-6-11-26(12-7-14)15-5-8-20-18(19)21-15/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
• InChIKey: LTSQCXHASGOUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[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: 16.831333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7815504
• LogD (pH = 7.4): 0.6216832
• Log P: 1.0045476
• 摩尔折射率: 106.4271 cm^3
• 极化性: 38.36052 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: 1.29
• LOG S: -1.89
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4