6-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole

• ChemBase ID: 759920
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(15-2-1-14-3-5-21-17(14)11-15)25-6-4-16-18(12-25)22-13-23-19(16)24-7-9-27-10-8-24/h1-3,5,11,13,21H,4,6-10,12H2
• InChIKey: KZYJNUHGEAYNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• IUPAC Traditional name: 6-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• Synonyms: 7-(1H-indol-6-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7595036
• LogD (pH = 7.4): 1.7761084
• Log P: 1.7763243
• Molar Refractivity: 103.8972 cm^3
• Polarizability: 39.423737 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2