4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 820825
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: n1c(c(C(=O)NCc2nc3c(c(n2)C)CCCC3)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H19N5O2S/c1-11-12-5-2-3-6-14(12)23-16(22-11)10-21-18(25)13-9-20-17(24-19(13)26)15-7-4-8-27-15/h4,7-9H,2-3,5-6,10H2,1H3,(H,21,25)(H,20,24,26)
• InChIKey: LDARZNRCTPSAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.818468
• LogD (pH = 7.4): 3.8183763
• Log P: 3.8186076
• Molar Refractivity: 113.7303 cm^3
• Polarizability: 38.86023 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -4.47
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4