2-amino-7-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 343153
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H20N6O2/c20-19-22-14-9-24(8-7-12(14)18(27)23-19)16(26)10-25-15-4-2-1-3-13(15)21-17(25)11-5-6-11/h1-4,11H,5-10H2,(H3,20,22,23,27)
• InChIKey: NZNIWIBVYKPMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14426942
• LogD (pH = 7.4): 0.2961732
• Log P: 0.31472844
• Molar Refractivity: 99.2808 cm^3
• Polarizability: 38.521 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.39
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 3