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

• ChemBase编号: 684628
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C20H28N6/c1-3-15-7-8-16(22-13-15)14-25-9-11-26(12-10-25)20-23-18-6-4-5-17(18)19(21-2)24-20/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,21,23,24)
• InChIKey: ZUWJTPRHRWZMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4971241
• LogD (pH = 7.4): 3.102112
• Log P: 3.1787846
• 摩尔折射率: 107.6874 cm^3
• 极化性: 39.598724 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.88
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5