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

• ChemBase ID: 766796
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C16H20N4O5/c21-14-10-13(17-16(23)18-14)15(22)20(11-12-2-1-7-25-12)4-3-19-5-8-24-9-6-19/h1-2,7,10H,3-6,8-9,11H2,(H2,17,18,21,23)
• InChIKey: HYMRZSXJEDQZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5424012
• LogD (pH = 7.4): -1.0319543
• Log P: -1.0023911
• Molar Refractivity: 88.9873 cm^3
• Polarizability: 33.571735 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -3.05
• Polar Surface Area: 111.64 Å^2
• Rotatable Bonds: 6