N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 541020
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c(cnc1CNC(=O)C1CCN(Cc3occc3)CC1)CCC2
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H24N4O2/c24-19(21-12-18-20-11-15-3-1-5-17(15)22-18)14-6-8-23(9-7-14)13-16-4-2-10-25-16/h2,4,10-11,14H,1,3,5-9,12-13H2,(H,21,24)
• InChIKey: BGPNQHMGIFOUKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1449249
• LogD (pH = 7.4): 0.64643615
• Log P: 1.607269
• 摩尔折射率: 95.3374 cm^3
• 极化性: 36.380856 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5