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

• ChemBase编号: 667949
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(C(=O)C)CCC2)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C16H22N6O/c1-12-14(11-20(3)19-12)15-5-6-17-16(18-15)22-8-4-7-21(9-10-22)13(2)23/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: GJVFJQYYKCLNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[4-(1,3-dimethyl-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): 0.5611533
• LogD (pH = 7.4): 0.5628236
• Log P: 0.56284493
• 摩尔折射率: 100.5427 cm^3
• 极化性: 34.33551 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: -0.65
• LOG S: -2.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2