N-ethyl-2-{4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 559336
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(ncc(C(=O)N2CCN(CC(=O)NCC)CC2)cn1)N1CCOCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H26N6O3/c1-2-18-15(24)13-21-3-5-22(6-4-21)16(25)14-11-19-17(20-12-14)23-7-9-26-10-8-23/h11-12H,2-10,13H2,1H3,(H,18,24)
• InChIKey: UOXLXKQVZSWMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-(4-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.01026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2144623
• LogD (pH = 7.4): -0.9890822
• Log P: -0.9852984
• 摩尔折射率: 98.6454 cm^3
• 极化性: 36.658596 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: -0.55
• LOG S: -2.68
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5