3-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)azepan-2-one

• ChemBase编号: 470257
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1c(nc(cc1N1CCC(NC2C(=O)NCCCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC1CCCCNC1=O
• InChI: InChI=1S/C21H34N6O/c1-2-16-15-19(25-21(24-16)27-11-5-6-12-27)26-13-8-17(9-14-26)23-18-7-3-4-10-22-20(18)28/h15,17-18,23H,2-14H2,1H3,(H,22,28)
• InChIKey: FYUWTOVMFNERAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)azepan-2-one
• IUPAC传统名: 3-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)azepan-2-one
• 别名: 3-{[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.982838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3850152
• LogD (pH = 7.4): 0.2861286
• Log P: 2.3775675
• 摩尔折射率: 113.4456 cm^3
• 极化性: 42.593315 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.49
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5