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

• ChemBase编号: 853145
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1NCCc1nc3c(c(n1)C)CCC3)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCc2nc(C)c3c(n2)CCC3)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H24N6/c1-12(2)16-11-19(25-18(24-16)8-10-21-25)20-9-7-17-22-13(3)14-5-4-6-15(14)23-17/h8,10-12,20H,4-7,9H2,1-3H3
• InChIKey: NOIDQNDDGHHVHX-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.49
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.1946807
• LogD (pH = 7.4): 3.1989553
• Log P: 3.19901
• 摩尔折射率: 109.5495 cm^3
• 极化性: 36.78192 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5