N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 788856
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-11-13(2)23(18(25)20-12)10-9-19-17(24)8-7-16-14-5-3-4-6-15(14)21-22-16/h11H,3-10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: AZCAAGYICKYKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4220915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72975063
• LogD (pH = 7.4): 0.7306254
• Log P: 0.73063654
• Molar Refractivity: 97.7649 cm^3
• Polarizability: 36.07005 Å^3
• Polar Surface Area: 90.45 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: 0.47
• LOG S: -2.11
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6