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

• ChemBase ID: 505170
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)COCc1nc3c([nH]1)cccc3C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H20N6O3/c1-10-3-2-4-12-16(10)22-14(20-12)8-27-9-15(25)24-6-5-11-13(7-24)21-18(19)23-17(11)26/h2-4H,5-9H2,1H3,(H,20,22)(H3,19,21,23,26)
• InChIKey: QACMTOQJKOGGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.079942
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5055851
• LogD (pH = 7.4): -0.35973427
• Log P: -0.349444
• Molar Refractivity: 98.4795 cm^3
• Polarizability: 38.117706 Å^3
• Polar Surface Area: 125.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.69
• LOG S: -3.33
• Polar Surface Area: 129.99 Å^2
• Rotatable Bonds: 4