1-{4-[4-(5,6-dimethylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 669113
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CC(CN(C3CCN(C(=O)C)CC3)CC2)O)c(c(ncn1)C)C
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-13-14(2)19-12-20-18(13)23-9-8-22(10-17(25)11-23)16-4-6-21(7-5-16)15(3)24/h12,16-17,25H,4-11H2,1-3H3
• InChIKey: XYHSMGWIUBPNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(5,6-dimethylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(5,6-dimethylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.499068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1831725
• LogD (pH = 7.4): -1.1637664
• Log P: -0.13248649
• 摩尔折射率: 98.832 cm^3
• 极化性: 37.21554 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.16
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2