3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 332142
• Molecular Formular: C17H21ClN6O2
• Molecular Mass: 376.84064
• Monoisotopic Mass: 376.14145162
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCn1ncc(c1)Cl)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H21ClN6O2/c18-13-9-21-24(10-13)4-2-16(25)23-3-1-14-15(11-23)19-12-20-17(14)22-5-7-26-8-6-22/h9-10,12H,1-8,11H2
• InChIKey: YYXGAYLQBYWZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7500327
• LogD (pH = 7.4): 0.7666639
• Log P: 0.7668802
• Molar Refractivity: 110.0467 cm^3
• Polarizability: 36.92571 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: -3.44
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4