N4-(propan-2-yl)-N6-[1-(pyridin-4-yl)propan-2-yl]pyrimidine-4,6-diamine

• ChemBase编号: 717623
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(ncnc(c1)NC(C)C)NC(Cc1ccncc1)C
• Canonical SMILES: CC(Nc1ncnc(c1)NC(C)C)Cc1ccncc1
• InChI: InChI=1S/C15H21N5/c1-11(2)19-14-9-15(18-10-17-14)20-12(3)8-13-4-6-16-7-5-13/h4-7,9-12H,8H2,1-3H3,(H2,17,18,19,20)
• InChIKey: BBUTWOZPQZFLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(propan-2-yl)-N6-[1-(pyridin-4-yl)propan-2-yl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-isopropyl-N6-[1-(pyridin-4-yl)propan-2-yl]pyrimidine-4,6-diamine
• 别名: N-isopropyl-N'-(1-methyl-2-pyridin-4-ylethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.97939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39031145
• LogD (pH = 7.4): 1.969357
• Log P: 2.1696267
• 摩尔折射率: 84.5338 cm^3
• 极化性: 30.474455 Å^3
• 极化表面积: 62.73 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: 3.06
• LOG S: -2.49
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6