4-cyclopropyl-6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 331397
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1cc(C3CC3)ncn1)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C20H21N5O/c1-26-15-4-2-3-14(9-15)20-23-16-7-8-25(11-18(16)24-20)19-10-17(13-5-6-13)21-12-22-19/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,23,24)
• InChIKey: WUUKPPGWXASUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 5-(6-cyclopropylpyrimidin-4-yl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1872118
• LogD (pH = 7.4): 2.932247
• Log P: 2.9491653
• Molar Refractivity: 111.3626 cm^3
• Polarizability: 38.294006 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.18
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4