1-[2-(dimethylamino)-4-{[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 722805
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1ccnc1C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-13-19-8-11-24(13)9-5-7-20-17-15-6-10-25(14(2)26)12-16(15)21-18(22-17)23(3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,21,22)
• InChIKey: BVQCUYLLBFOJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-{[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-{[3-(2-methylimidazol-1-yl)propyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.951067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3204957
• LogD (pH = 7.4): 0.022332054
• Log P: 0.28340387
• Molar Refractivity: 104.4521 cm^3
• Polarizability: 37.817028 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.94
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6