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

• ChemBase ID: 731989
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c1-4-18-17-21-11(3)15(24-17)16(23)19-9-14-20-10(2)12-7-5-6-8-13(12)22-14/h4-9H2,1-3H3,(H,18,21)(H,19,23)
• InChIKey: KHAOYPLREKTMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3046308
• LogD (pH = 7.4): 2.304954
• Log P: 2.3049583
• Molar Refractivity: 96.4703 cm^3
• Polarizability: 35.45873 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: 2.23
• LOG S: -3.62
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5