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

• ChemBase编号: 582667
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(c1c(c2nc(nc(c2)NC)N)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CNc1nc(N)nc(c1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)23(12(3)4)17(24)14-9-7-6-8-13(14)15-10-16(20-5)22-18(19)21-15/h6-12H,1-5H3,(H3,19,20,21,22)
• InChIKey: JNRQXUYKTKXOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.725872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9835184
• LogD (pH = 7.4): 2.8092675
• Log P: 2.8446653
• 摩尔折射率: 99.8468 cm^3
• 极化性: 37.494892 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5