3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase ID: 410469
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N6O/c1-13-12-16-18(8-5-9-19(16)27-26-13)25-21(28)22-11-10-20-23-14(2)15-6-3-4-7-17(15)24-20/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3,(H2,22,25,28)
• InChIKey: QOJAEWIVCLUHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4410563
• LogD (pH = 7.4): 2.4442527
• Log P: 2.444296
• Molar Refractivity: 110.0074 cm^3
• Polarizability: 41.72802 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -4.05
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 4