N,6-dimethyl-2-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 384314
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(C)cc(n1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H25N5/c1-7-8-15-17-11(2)9-16(18-15)20(5)10-14-12(3)19-21(6)13(14)4/h9H,7-8,10H2,1-6H3
• InChIKey: DPHVYNXQACBLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-propyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
• 别名: N,6-dimethyl-2-propyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7950103
• LogD (pH = 7.4): 2.9834833
• Log P: 3.0792596
• 摩尔折射率: 99.1654 cm^3
• 极化性: 32.25013 Å^3
• 极化表面积: 46.84 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: 2.97
• LOG S: -3.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5