2,4-dioxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 673394
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-18(16-11-23-20(28)24-19(16)27)22-10-14-6-3-8-21-17(14)25-9-7-13-4-1-2-5-15(13)12-25/h1-6,8,11H,7,9-10,12H2,(H,22,26)(H2,23,24,27,28)
• InChIKey: WBVNSAJMTCLALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.1223493
• Molar Refractivity: 103.8825 cm^3
• Polarizability: 38.611637 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.975292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4600444
• LogD (pH = 7.4): 1.0893312

供应商提供(Chembridge)

• Log P: 0.66
• LOG S: -2.52
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3