7-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 459692
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2n(cnc2)CC)CC1
• Canonical SMILES: CCn1cncc1CNc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-2-22-11-18-7-13(22)8-19-16-14-5-6-23(17(24)12-3-4-12)9-15(14)20-10-21-16/h7,10-12H,2-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: VPWBIJZCUFQJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-cyclopropanecarbonyl-N-[(3-ethylimidazol-4-yl)methyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.238176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20464614
• LogD (pH = 7.4): 0.25978744
• Log P: 0.2929071
• Molar Refractivity: 93.3203 cm^3
• Polarizability: 34.181507 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.84
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5