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

• ChemBase编号: 371854
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: n12c(nc(cc1NCc1nc(nc(n1)N)N(C)C)C(C)C)ccn2
• Canonical SMILES: Nc1nc(CNc2cc(nc3n2ncc3)C(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H21N9/c1-9(2)10-7-13(24-12(19-10)5-6-18-24)17-8-11-20-14(16)22-15(21-11)23(3)4/h5-7,9,17H,8H2,1-4H3,(H2,16,20,21,22)
• InChIKey: VHURIPQSPJVHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
• 别名: 6-{[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-N,N-dimethyl-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): 2.3415463
• LogD (pH = 7.4): 2.3580718
• Log P: 2.3582866
• 摩尔折射率: 106.6215 cm^3
• 极化性: 33.717007 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: -0.26
• LOG S: -2.67
• 极化表面积: 110.15 Å^2
• 可自由旋转的化学键: 5