N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 773369
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)N(C)C
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-4-8-16-13-18(16)22(27)26-12-11-17-19(14-26)23-20(24-21(17)25(2)3)15-9-6-5-7-10-15/h5-7,9-10,16,18H,4,8,11-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: QIFYTYINCILLCC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-2-phenyl-7-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.491993
• LogD (pH = 7.4): 4.5260515
• Log P: 4.5265036
• Molar Refractivity: 119.6266 cm^3
• Polarizability: 41.80141 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -5.05
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5