1-{4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 795606
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CCN(C(=O)C)CCC2)ncc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-16-21(17(2)28(25-16)19-8-5-4-6-9-19)20-10-11-23-22(24-20)27-13-7-12-26(14-15-27)18(3)29/h4-6,8-11H,7,12-15H2,1-3H3
• InChIKey: NQWGHKSXHPLEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[4-(3,5-dimethyl-1-phenyl-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): 2.4184706
• LogD (pH = 7.4): 2.4203408
• Log P: 2.4203646
• 摩尔折射率: 115.1507 cm^3
• 极化性: 44.620262 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3