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

• ChemBase编号: 483214
• 分子式: C18H26ClN7
• 平均质量: 375.89894
• 单一同位素质量: 375.19382155
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(c2nc(c3c(n2)CCC3)NC)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H26ClN7/c1-12-14(16(19)24(3)23-12)11-25-7-9-26(10-8-25)18-21-15-6-4-5-13(15)17(20-2)22-18/h4-11H2,1-3H3,(H,20,21,22)
• InChIKey: QPRVKGQHWDPPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-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): 0.49857813
• LogD (pH = 7.4): 2.1545262
• Log P: 2.2352808
• 摩尔折射率: 119.0251 cm^3
• 极化性: 39.15337 Å^3
• 极化表面积: 62.11 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: 3.8
• LOG S: -4.18
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4