5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 588673
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N4O4S/c1-17-14(22)12-6-9-8-20(5-4-11(9)25-12)15(23)10-7-13(21)19(3)16(24)18(10)2/h6-7H,4-5,8H2,1-3H3,(H,17,22)
• InChIKey: YJGIFUFCQXIIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2559043
• LogD (pH = 7.4): -0.25590423
• Log P: -0.25590408
• Molar Refractivity: 93.3653 cm^3
• Polarizability: 34.18263 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.09
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 2