2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 608378
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: s1c(nnc1NC(=O)CNCc1nc2c(c(n1)C)CCCC2)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N6O2S/c1-11-12-5-2-3-6-13(12)21-15(20-11)9-19-10-16(25)22-18-24-23-17(27-18)14-7-4-8-26-14/h14,19H,2-10H2,1H3,(H,22,24,25)
• InChIKey: HAABDIUXMFZGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189764
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8352187
• LogD (pH = 7.4): 1.2856013
• Log P: 1.2965387
• Molar Refractivity: 104.4777 cm^3
• Polarizability: 38.959755 Å^3
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.4
• LOG S: -2.37
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 6