N3-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 595508
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(=O)N)CC(C(=O)NCc2nc3c(cn2)CCC3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H21N5O2/c16-15(22)20-6-2-4-11(9-20)14(21)18-8-13-17-7-10-3-1-5-12(10)19-13/h7,11H,1-6,8-9H2,(H2,16,22)(H,18,21)
• InChIKey: QGQXVPAMDJIWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.024461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014334233
• LogD (pH = 7.4): 0.014355484
• Log P: 0.014356707
• 摩尔折射率: 81.1278 cm^3
• 极化性: 30.788794 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.66
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3