7-{2-[2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 790826
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(nc2c1cccc2)CC(C)C)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)C
• Canonical SMILES: CC(Cc1nc2c(n1C(C(=O)N1CCc3c(C1)nc[nH]c3=O)C)cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)10-19-24-16-6-4-5-7-18(16)26(19)14(3)21(28)25-9-8-15-17(11-25)22-12-23-20(15)27/h4-7,12-14H,8-11H2,1-3H3,(H,22,23,27)
• InChIKey: AXLQFCKCEXMMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-{2-[2-(2-methylpropyl)-1,3-benzodiazol-1-yl]propanoyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[2-(2-isobutyl-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.365232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2526759
• LogD (pH = 7.4): 1.7461593
• Log P: 1.7635002
• Molar Refractivity: 106.8627 cm^3
• Polarizability: 41.78841 Å^3
• Polar Surface Area: 79.59 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.35
• Polar Surface Area: 83.88 Å^2