1-{4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 609550
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCN(C(=O)C)CCC2)ncc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-16(13(2)21(4)20-12)15-6-7-18-17(19-15)23-9-5-8-22(10-11-23)14(3)24/h6-7H,5,8-11H2,1-4H3
• InChIKey: YQFNOHVKNUCSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75977874
• LogD (pH = 7.4): 0.7623731
• Log P: 0.76240623
• 摩尔折射率: 105.6924 cm^3
• 极化性: 36.096878 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2