7-(1-ethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 827393
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cn(nc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-4-27-12-15(11-22-27)20(28)26-10-7-16-17(13-26)23-18(24-19(16)25(2)3)14-5-8-21-9-6-14/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3
• InChIKey: RNODMBNUHMCUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-ethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(1-ethylpyrazole-4-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8235303
• LogD (pH = 7.4): 1.8509108
• Log P: 1.8512704
• Molar Refractivity: 130.6424 cm^3
• Polarizability: 40.375168 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -3.41
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4