1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 689092
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N4O3/c1-13-10-17(23)21-16(20-13)6-7-19-18(24)14-4-2-8-22(11-14)12-15-5-3-9-25-15/h3,5,9-10,14H,2,4,6-8,11-12H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: IQWAOUQUHOMBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.332745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6900768
• LogD (pH = 7.4): -0.9603972
• Log P: -0.05319902
• 摩尔折射率: 95.2475 cm^3
• 极化性: 35.97104 Å^3
• 极化表面积: 86.94 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: 2
• Log P: 0.15
• LOG S: -3.15
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6