1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 794741
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c2c(cnc1CNC(=O)C1CN(CC(=O)N)CCC1)CCC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H23N5O2/c17-14(22)10-21-6-2-4-12(9-21)16(23)19-8-15-18-7-11-3-1-5-13(11)20-15/h7,12H,1-6,8-10H2,(H2,17,22)(H,19,23)
• InChIKey: XAWIJDGJVVQCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.092532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3088834
• LogD (pH = 7.4): -0.66042954
• Log P: -0.29596165
• 摩尔折射率: 86.0867 cm^3
• 极化性: 32.998516 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.35
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5