2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 672954
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: C(=O)(N1CCN(CC(=O)N2CCOCC2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N6O3/c1-2-18-17-19-11-14(12-20-17)16(25)23-5-3-21(4-6-23)13-15(24)22-7-9-26-10-8-22/h11-12H,2-10,13H2,1H3,(H,18,19,20)
• InChIKey: PZBVNAUDLLLBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: N-ethyl-5-({4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6605073
• LogD (pH = 7.4): -1.4014298
• Log P: -1.396888
• 摩尔折射率: 99.3073 cm^3
• 极化性: 36.659096 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.15
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5