N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 789670
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(n(cnn1)CCOC)C(Nc1nc2c(N(CC2)c2ccccc2)cn1)C
• Canonical SMILES: COCCn1cnnc1C(Nc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-14(18-24-21-13-25(18)10-11-27-2)22-19-20-12-17-16(23-19)8-9-26(17)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,20,22,23)
• InChIKey: LUDXEGFOKOWIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311026
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3898212
• LogD (pH = 7.4): 1.3986819
• Log P: 1.3987961
• Molar Refractivity: 106.5215 cm^3
• Polarizability: 38.642967 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.23
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7