4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 627438
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2cnc(nc2C)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-10(2)16-21-9-13(11(3)22-16)17(24)23-19-15(18(25)20-4)12-7-5-6-8-14(12)26-19/h9-10H,5-8H2,1-4H3,(H,20,25)(H,23,24)
• InChIKey: ZCXSGQRHNUYAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.110639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9462218
• LogD (pH = 7.4): 3.9462347
• Log P: 3.9463177
• Molar Refractivity: 104.3342 cm^3
• Polarizability: 38.224426 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.6
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4