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

• ChemBase ID: 785293
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c12c(ncnc1CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H23N7O/c1-10-13(11(2)22-17(18)21-10)7-15(25)24-6-5-12-14(8-24)19-9-20-16(12)23(3)4/h9H,5-8H2,1-4H3,(H2,18,21,22)
• InChIKey: VPBBXKHQUMWVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.97319
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.1266958
• LogD (pH = 7.4): 0.062401406
• Log P: 0.06531821
• Molar Refractivity: 98.2813 cm^3
• Polarizability: 35.537094 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.16
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3