N-methyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 760303
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-17-19-12-14(13-20-17)16(23)22-6-3-2-4-15(22)5-7-21-8-10-24-11-9-21/h12-13,15H,2-11H2,1H3,(H,18,19,20)
• InChIKey: CDIQUPAINMRUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.815842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3041565
• LogD (pH = 7.4): 0.10389419
• Log P: 0.26952904
• 摩尔折射率: 95.5051 cm^3
• 极化性: 35.395676 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.86
• LOG S: -2.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5