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

• ChemBase ID: 838412
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H18N6O2/c1-10(23-9-19-12-4-2-3-5-14(12)23)16(25)22-7-6-11-13(8-22)20-17(18)21-15(11)24/h2-5,9-10H,6-8H2,1H3,(H3,18,20,21,24)
• InChIKey: TYNZOZXYWRWWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29834515
• LogD (pH = 7.4): -0.032610845
• Log P: -0.019368269
• Molar Refractivity: 91.9348 cm^3
• Polarizability: 35.64675 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.72
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 2