N-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 534262
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCN(Cc2c3n(nc2)cccn3)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C19H24N8/c1-20-17-15-4-2-5-16(15)23-19(24-17)26-10-8-25(9-11-26)13-14-12-22-27-7-3-6-21-18(14)27/h3,6-7,12H,2,4-5,8-11,13H2,1H3,(H,20,23,24)
• InChIKey: YWJIPTGXPCGHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.085831985
• LogD (pH = 7.4): 1.9099455
• Log P: 2.036722
• 摩尔折射率: 118.4399 cm^3
• 极化性: 38.957138 Å^3
• 极化表面积: 74.48 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.06
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 4