1-(azepan-1-yl)-2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 474897
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(cc(ncn1)C1CCN(CC(=O)N2CCCCCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c27-21(26-11-3-1-2-4-12-26)16-24-13-7-18(8-14-24)19-15-20(23-17-22-19)25-9-5-6-10-25/h15,17-18H,1-14,16H2
• InChIKey: FDEOGLWMEDLPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 1-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2967143
• LogD (pH = 7.4): 1.9041512
• Log P: 2.189358
• 摩尔折射率: 109.7664 cm^3
• 极化性: 41.450165 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4