5-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 703111
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n12c(nc(cc1N(Cc1cnc(nc1)N)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1cnc(nc1)N)C)C(C)C
• InChI: InChI=1S/C16H21N7/c1-10(2)13-6-15(23-14(20-13)5-11(3)21-23)22(4)9-12-7-18-16(17)19-8-12/h5-8,10H,9H2,1-4H3,(H2,17,18,19)
• InChIKey: YYIZRTOSOBMZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-5-isopropyl-N,2-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.58009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0046346
• LogD (pH = 7.4): 2.007358
• Log P: 2.007393
• 摩尔折射率: 101.7632 cm^3
• 极化性: 33.358246 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.33
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4