N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 757353
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(sc1)C(C)C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-9(2)13-17-11(8-23-13)7-18(3)12(20)5-10-6-16-15(22)19(4)14(10)21/h6,8-9H,5,7H2,1-4H3,(H,16,22)
• InChIKey: QHMJJEUQIQVZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.55802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35939837
• LogD (pH = 7.4): 0.35969085
• Log P: 0.35999662
• Molar Refractivity: 86.046 cm^3
• Polarizability: 32.87984 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.43
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5