N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 496927
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CCC(C(=O)NCc2nc3c(cn2)CCC3)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H24N4O2/c23-17(12-6-8-22(9-7-12)18(24)13-4-5-13)20-11-16-19-10-14-2-1-3-15(14)21-16/h10,12-13H,1-9,11H2,(H,20,23)
• InChIKey: DRPCQUARIMHDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.131336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8540835
• LogD (pH = 7.4): 0.85410506
• Log P: 0.85410607
• 摩尔折射率: 90.0043 cm^3
• 极化性: 34.419655 Å^3
• 极化表面积: 75.19 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: 0.31
• LOG S: -3.17
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4