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

• ChemBase编号: 626553
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H30N8/c1-25-17(14-26-10-4-2-3-5-11-26)23-24-18(25)15-7-12-27(13-8-15)16-6-9-21-19(20)22-16/h6,9,15H,2-5,7-8,10-14H2,1H3,(H2,20,21,22)
• InChIKey: CBJLUAMCCJDPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-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): -1.7918057
• LogD (pH = 7.4): 0.88389975
• Log P: 1.4491162
• 摩尔折射率: 111.0281 cm^3
• 极化性: 40.198933 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: 1.85
• LOG S: -2.47
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4