N4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 699929
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(n(nc1)C)C)CN(c1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(Cc1cnn(c1C)C)C)C
• InChI: InChI=1S/C14H22N6O/c1-9(2)21-13-6-12(17-14(15)18-13)19(4)8-11-7-16-20(5)10(11)3/h6-7,9H,8H2,1-5H3,(H2,15,17,18)
• InChIKey: PKDDIIJIODTDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N4-methyl-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-isopropoxy-N4-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-isopropoxy-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.344618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8964442
• LogD (pH = 7.4): 2.0602832
• Log P: 2.1641607
• 摩尔折射率: 96.7206 cm^3
• 极化性: 30.641335 Å^3
• 极化表面积: 82.09 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.43
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5