2-amino-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 502285
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: s1c(NC(=O)c2nc(nc(c2)C(C)C)N)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C15H22N6OS/c1-5-6-9(4)13-20-21-15(23-13)19-12(22)11-7-10(8(2)3)17-14(16)18-11/h7-9H,5-6H2,1-4H3,(H2,16,17,18)(H,19,21,22)
• InChIKey: LPTGNZMUGJWBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-isopropyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isopropyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.999078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4670794
• LogD (pH = 7.4): 3.4569895
• Log P: 3.4672432
• Molar Refractivity: 93.9717 cm^3
• Polarizability: 33.852512 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.16
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 6