N,2-dimethyl-6-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 767202
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nc(c1)C(C)C)C)N(CCc1ccncc1)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N(CCc1ccncc1)C
• InChI: InChI=1S/C16H22N4/c1-12(2)15-11-16(19-13(3)18-15)20(4)10-7-14-5-8-17-9-6-14/h5-6,8-9,11-12H,7,10H2,1-4H3
• InChIKey: IPSDKDROZFEAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,2-dimethyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-isopropyl-N,2-dimethyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0385637
• LogD (pH = 7.4): 3.4511528
• Log P: 3.5362346
• 摩尔折射率: 83.0924 cm^3
• 极化性: 31.030142 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.12
• LOG S: -2.54
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5