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

• ChemBase ID: 631757
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1nc(nc(c1)N)N)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H19N7O/c1-25-11-4-2-3-10(7-11)16-20-12-5-6-24(9-13(12)21-16)15-8-14(18)22-17(19)23-15/h2-4,7-8H,5-6,9H2,1H3,(H,20,21)(H4,18,19,22,23)
• InChIKey: YNVBXFFMAZLUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183806
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.25795066
• LogD (pH = 7.4): 1.4724692
• Log P: 1.6533906
• Molar Refractivity: 109.0322 cm^3
• Polarizability: 35.85822 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.51
• LOG S: -2.95
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 3