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

• ChemBase编号: 444785
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(NC(c2n(ncc2)C)CC)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H26N6O/c1-4-13-12-16(20-14(5-2)15-6-7-18-22(15)3)21-17(19-13)23-8-10-24-11-9-23/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: WTEWAXHXRBDIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.607592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8684134
• LogD (pH = 7.4): 2.1941779
• Log P: 2.5286384
• 摩尔折射率: 108.2334 cm^3
• 极化性: 35.443615 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.73
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6