2-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 789155
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1c(c2nc(nc(c2)NC2CC2)N)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1cc(NC2CC2)nc(n1)N)C(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-12(2)25(13(3)4)19(26)16-8-6-5-7-15(16)17-11-18(22-14-9-10-14)24-20(21)23-17/h5-8,11-14H,9-10H2,1-4H3,(H3,21,22,23,24)
• InChIKey: LUAQHULLLOYLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-N,N-diisopropylbenzamide
• 别名: 2-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 16.7166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4930837
• LogD (pH = 7.4): 3.278906
• Log P: 3.3102298
• 摩尔折射率: 107.058 cm^3
• 极化性: 40.44973 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6