N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 632464
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: n12c(nc(cc1NCc1nc(nc(n1)N)N(C)C)c1ccccc1)ccn2
• Canonical SMILES: Nc1nc(CNc2cc(nc3n2ncc3)c2ccccc2)nc(n1)N(C)C
• InChI: InChI=1S/C18H19N9/c1-26(2)18-24-14(23-17(19)25-18)11-20-16-10-13(12-6-4-3-5-7-12)22-15-8-9-21-27(15)16/h3-10,20H,11H2,1-2H3,(H2,19,23,24,25)
• InChIKey: LKVGJEOGAWLKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• 别名: N,N-dimethyl-6-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.702767
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.000264
• LogD (pH = 7.4): 3.015793
• Log P: 3.0159948
• 摩尔折射率: 117.5928 cm^3
• 极化性: 39.184658 Å^3
• 极化表面积: 110.15 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.32
• 极化表面积: 110.15 Å^2
• 可自由旋转的化学键: 5