6-ethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 602268
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(cc(n1)CC)NCc1[nH]nc(c1)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2[nH]nc(c2)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-3-12-9-14(16-10-13-8-11(2)19-20-13)18-15(17-12)21-4-6-22-7-5-21/h8-9H,3-7,10H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: FYPKPRARXVTODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.605424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07558346
• LogD (pH = 7.4): 1.2493724
• Log P: 1.597235
• 摩尔折射率: 88.6661 cm^3
• 极化性: 31.771086 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 1.9
• LOG S: -3.03
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5