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

• ChemBase编号: 648810
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H26N4O3/c1-14-11-15(2)23(19(25)21-14)9-7-20-18(24)16-5-3-8-22(12-16)13-17-6-4-10-26-17/h4,6,10-11,16H,3,5,7-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: WDGOTQIDTZJQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4604986
• LogD (pH = 7.4): -0.72664165
• Log P: 0.48453328
• 摩尔折射率: 100.2405 cm^3
• 极化性: 37.806805 Å^3
• 极化表面积: 78.15 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: -0.09
• LOG S: -3.05
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6