N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 865306
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCC1CN(C2CCCC2)CCO1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCC1OCCN(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O4/c21-14-9-13(18-16(23)19-14)15(22)17-6-5-12-10-20(7-8-24-12)11-3-1-2-4-11/h9,11-12H,1-8,10H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: VMZPEOFBKOOXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.908875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1571987
• LogD (pH = 7.4): -1.398958
• Log P: -0.9973978
• 摩尔折射率: 88.0359 cm^3
• 极化性: 33.70127 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -0.52
• LOG S: -2.52
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5