N-[2-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 704443
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1c(N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)ccnc1N
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C23H25N5O2/c1-30-20-5-3-2-4-17(20)7-9-22(29)26-19-8-6-16-11-13-28(15-18(16)14-19)21-10-12-25-23(24)27-21/h2-6,8,10,12,14H,7,9,11,13,15H2,1H3,(H,26,29)(H2,24,25,27)
• InChIKey: SHFPSENBUNDUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[2-(2-aminopyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-[2-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4214215
• LogD (pH = 7.4): 3.4939487
• Log P: 3.7254062
• Molar Refractivity: 120.6821 cm^3
• Polarizability: 43.95252 Å^3
• Polar Surface Area: 93.37 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: 3.07
• LOG S: -4.76
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6