2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 520859
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1c(nc(cc1N1CCN(CC(=O)N2CCCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H32N6O2/c1-2-17-15-18(22-20(21-17)26-11-13-28-14-12-26)24-9-7-23(8-10-24)16-19(27)25-5-3-4-6-25/h15H,2-14,16H2,1H3
• InChIKey: YOVFDHQSHFVMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-{4-ethyl-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.87323356
• LogD (pH = 7.4): 1.1945785
• Log P: 1.5237821
• 摩尔折射率: 111.4232 cm^3
• 极化性: 41.462254 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.18
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5