N6-cyclopropyl-N4-methyl-N4-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 673613
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(nc(c1)NC1CC1)N)C
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C15H23N7/c1-9-12(10(2)22(4)20-9)8-21(3)14-7-13(17-11-5-6-11)18-15(16)19-14/h7,11H,5-6,8H2,1-4H3,(H3,16,17,18,19)
• InChIKey: ADZXYZAMEFNLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[(trimethylpyrazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.049664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24042898
• LogD (pH = 7.4): 1.4793915
• Log P: 1.6181618
• 摩尔折射率: 103.0865 cm^3
• 极化性: 32.124275 Å^3
• 极化表面积: 84.89 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: 2
• Log P: 2.07
• LOG S: -3.16
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5