1-(carbamoylmethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 619855
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N5O4/c15-11(20)8-19-5-1-2-10(7-19)12(21)16-4-3-9-6-17-14(23)18-13(9)22/h6,10H,1-5,7-8H2,(H2,15,20)(H,16,21)(H2,17,18,22,23)
• InChIKey: WUFZJRHTMMMIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.014461
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.523125
• LogD (pH = 7.4): -2.846207
• Log P: -2.4263117
• 摩尔折射率: 81.4365 cm^3
• 极化性: 31.311075 Å^3
• 极化表面积: 133.63 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: 4
• Log P: -1.76
• LOG S: -1.36
• 极化表面积: 141.15 Å^2
• 可自由旋转的化学键: 6