1-(furan-2-ylmethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 742598
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-18-7-2-8-19(18)24-20(23-15)9-10-22-21(26)16-5-3-11-25(13-16)14-17-6-4-12-27-17/h4,6,12,16H,2-3,5,7-11,13-14H2,1H3,(H,22,26)
• InChIKey: YKWMJCUAJISBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.149083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83521974
• LogD (pH = 7.4): 0.9329609
• Log P: 2.144717
• 摩尔折射率: 104.4743 cm^3
• 极化性: 39.982307 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6