N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 669240
• Molecular Formular: C19H30N4O5
• Molecular Mass: 394.4653
• Monoisotopic Mass: 394.22162008
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C19H30N4O5/c1-27-10-8-22-6-4-14(5-7-22)12-23(13-15-3-2-9-28-15)18(25)16-11-20-19(26)21-17(16)24/h11,14-15H,2-10,12-13H2,1H3,(H2,20,21,24,26)
• InChIKey: IMARVAUWKQZHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dioxo-N-(oxolan-2-ylmethyl)-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dioxo-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.208304
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.873686
• LogD (pH = 7.4): -2.219576
• Log P: -1.3001026
• Molar Refractivity: 103.2265 cm^3
• Polarizability: 39.922794 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.18
• LOG S: -2.38
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 8