N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 590784
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(C(C(=O)NCc2nc3c(cn2)CCC3)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H19N5O/c1-2-13(20-8-4-7-18-20)15(21)17-10-14-16-9-11-5-3-6-12(11)19-14/h4,7-9,13H,2-3,5-6,10H2,1H3,(H,17,21)
• InChIKey: XOJXNJNRLGJMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.418049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4461752
• LogD (pH = 7.4): 1.4462966
• Log P: 1.4463019
• 摩尔折射率: 90.0278 cm^3
• 极化性: 30.009554 Å^3
• 极化表面积: 72.7 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: 1.22
• LOG S: -2.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5