N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 401172
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(cc(nc1N)N(Cc1cc(n[nH]1)C(C)(C)C)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H27N7O/c1-17(2,3)13-9-12(21-22-13)11-23(4)14-10-15(20-16(18)19-14)24-5-7-25-8-6-24/h9-10H,5-8,11H2,1-4H3,(H,21,22)(H2,18,19,20)
• InChIKey: WFMSTQKATVIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.413419
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7249572
• LogD (pH = 7.4): 2.8690376
• Log P: 2.9656627
• 摩尔折射率: 102.3988 cm^3
• 极化性: 36.665775 Å^3
• 极化表面积: 96.19 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: 2.61
• LOG S: -3.94
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5