2,5-dimethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 716286
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n12c(nc(cc1NCCc1nc3c(c(n1)C)CCC3)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCc2nc(C)c3c(n2)CCC3)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H22N6/c1-11-9-17(24-18(20-11)10-12(2)23-24)19-8-7-16-21-13(3)14-5-4-6-15(14)22-16/h9-10,19H,4-8H2,1-3H3
• InChIKey: QDOOLHDYPUUGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.209432
• LogD (pH = 7.4): 2.2140472
• Log P: 2.2141063
• 摩尔折射率: 104.9396 cm^3
• 极化性: 34.86327 Å^3
• 极化表面积: 68.0 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: 2.9
• LOG S: -4.03
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4