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

• ChemBase编号: 406371
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(nc(cc1N1CCC(NC2C(=O)NCCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC1CCCNC1=O
• InChI: InChI=1S/C20H32N6O/c1-2-15-14-18(24-20(23-15)26-10-3-4-11-26)25-12-7-16(8-13-25)22-17-6-5-9-21-19(17)27/h14,16-17,22H,2-13H2,1H3,(H,21,27)
• InChIKey: JLAGUILXDZKOHR-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)piperidin-2-one
• IUPAC传统名: 3-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)piperidin-2-one
• 别名: 3-{[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]amino}piperidin-2-one

理论计算性质

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 108.8446 cm^3
• 极化性: 40.753826 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
• Acid pKa: 13.911394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8036473
• LogD (pH = 7.4): -0.075141
• Log P: 1.9329989