3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 526806
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: n1c(c2c(nc1N)CCCC2)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C14H18N6OS/c15-13-18-10-4-2-1-3-9(10)12(20-13)16-6-5-11(21)19-14-17-7-8-22-14/h7-8H,1-6H2,(H,17,19,21)(H3,15,16,18,20)
• InChIKey: GANDFAIDJIYJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7691765
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.052373946
• LogD (pH = 7.4): 1.3512048
• Log P: 1.7853421
• Molar Refractivity: 88.6774 cm^3
• Polarizability: 31.474049 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.89
• LOG S: -3.21
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5