1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 641835
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(nc(cc1N1CC(CN(C(=O)C)CC1)O)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-3-14-10-16(19-17(18-14)20-6-4-5-7-20)22-9-8-21(13(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
• InChIKey: VJUOKFVFXBXEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42571828
• LogD (pH = 7.4): 0.901255
• Log P: 1.2204492
• 摩尔折射率: 94.8822 cm^3
• 极化性: 35.075214 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3