N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 324741
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H29N5O/c1-14-15-6-2-4-8-17(15)24-20(23-14)12-13-22-21(27)11-10-19-16-7-3-5-9-18(16)25-26-19/h2-13H2,1H3,(H,22,27)(H,25,26)
• InChIKey: HDRMTDJYWOCYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.326523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.77466
• LogD (pH = 7.4): 2.7758725
• Log P: 2.775888
• Molar Refractivity: 106.5997 cm^3
• Polarizability: 40.08295 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.34
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6