N-ethyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 535298
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(CN2CCOCC2)CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-18-17-19-11-14(12-20-17)16(23)22-6-4-3-5-15(22)13-21-7-9-24-10-8-21/h11-12,15H,2-10,13H2,1H3,(H,18,19,20)
• InChIKey: QQUKPJCEPOSMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.36

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.318226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49959654
• LogD (pH = 7.4): 0.5116164
• Log P: 0.5663773
• 摩尔折射率: 95.3883 cm^3
• 极化性: 35.395603 Å^3
• 极化表面积: 70.59 Å^2