2-(2-methyl-1H-indol-3-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 340100
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N5O2/c1-15-18(16-4-2-3-5-19(16)25-15)12-21(28)27-7-6-17-20(13-27)23-14-24-22(17)26-8-10-29-11-9-26/h2-5,14,25H,6-13H2,1H3
• InChIKey: RORYGDUSRPOWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1H-indol-3-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-[(2-methyl-1H-indol-3-yl)acetyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.262468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9392185
• LogD (pH = 7.4): 1.9558349
• Log P: 1.956051
• Molar Refractivity: 113.0983 cm^3
• Polarizability: 43.239407 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -3.01
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3