N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 443227
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(n(nc1)CC)C)CN(c1nc(nc(c1)C(C)C)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(c1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C16H25N5/c1-7-21-12(4)14(9-17-21)10-20(6)16-8-15(11(2)3)18-13(5)19-16/h8-9,11H,7,10H2,1-6H3
• InChIKey: GCSYFEKXQNBJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-isopropyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-6-isopropyl-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1781473
• LogD (pH = 7.4): 3.2714841
• Log P: 3.3447382
• 摩尔折射率: 99.296 cm^3
• 极化性: 32.32983 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: 3.15
• LOG S: -3.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5