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

• ChemBase编号: 529548
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(cc(n1)C)NCc1c([nH]nc1C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(NCc2c(C)n[nH]c2C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-10-8-14(16-9-13-11(2)19-20-12(13)3)18-15(17-10)21-4-6-22-7-5-21/h8H,4-7,9H2,1-3H3,(H,19,20)(H,16,17,18)
• InChIKey: QIKNBPFJJPLIDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5717222
• LogD (pH = 7.4): 0.72125936
• Log P: 1.1762593
• 摩尔折射率: 89.3114 cm^3
• 极化性: 31.694145 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.72
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4