6-ethyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 330152
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(cc(n1)CC)NCc1ccncc1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2ccncc2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O/c1-2-14-11-15(18-12-13-3-5-17-6-4-13)20-16(19-14)21-7-9-22-10-8-21/h3-6,11H,2,7-10,12H2,1H3,(H,18,19,20)
• InChIKey: PREJZOIJMRPSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• 别名: 6-ethyl-2-(4-morpholinyl)-N-(4-pyridinylmethyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.44876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2372392
• LogD (pH = 7.4): 1.6679515
• Log P: 2.0240073
• 摩尔折射率: 88.3528 cm^3
• 极化性: 32.284176 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.82
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5