2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 848695
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H26N8O/c27-17(21-13-16-23-22-15-5-2-1-3-8-26(15)16)14-24-9-11-25(12-10-24)18-19-6-4-7-20-18/h4,6-7H,1-3,5,8-14H2,(H,21,27)
• InChIKey: JPGQSKNFMBHWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.7462635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.615236
• LogD (pH = 7.4): -0.24743764
• Log P: -0.23999935
• 摩尔折射率: 104.4958 cm^3
• 极化性: 38.46109 Å^3
• 极化表面积: 92.07 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: 1
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5