N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 567416
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: n1c2[nH]ccc2ccc1NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2ccc3c(n2)[nH]cc3)nc2c1CCCC2
• InChI: InChI=1S/C18H21N5/c1-12-14-4-2-3-5-15(14)22-17(21-12)9-11-19-16-7-6-13-8-10-20-18(13)23-16/h6-8,10H,2-5,9,11H2,1H3,(H2,19,20,23)
• InChIKey: LRQYTDZMYAITTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6504498
• LogD (pH = 7.4): 3.3294978
• Log P: 3.352084
• Molar Refractivity: 92.5844 cm^3
• Polarizability: 34.770016 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -4.19
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4