N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 636550
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-10-11-5-3-4-6-12(11)20-14(19-10)7-8-18-15(22)13-9-23-16(17-2)21-13/h9H,3-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DHWICVWYZWJBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.158393
• LogD (pH = 7.4): 2.1587386
• Log P: 2.1587431
• Molar Refractivity: 91.6735 cm^3
• Polarizability: 33.703426 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.81
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5