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

• ChemBase ID: 865365
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1[nH]ccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-24(2)19-15-10-12-25(20(26)16-9-6-11-21-16)13-17(15)22-18(23-19)14-7-4-3-5-8-14/h3-9,11,21H,10,12-13H2,1-2H3
• InChIKey: AURQEPSGOHVBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-phenyl-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-2-phenyl-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-2-phenyl-7-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.56166 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.750156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2576163
• LogD (pH = 7.4): 3.2916043
• Log P: 3.2920556
• Molar Refractivity: 113.7836 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.32