3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 324114
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(nc(n2)c2ccccc2)N(C)C)CC1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]c(c1)N)c1ccccc1)C
• InChI: InChI=1S/C19H21N7O/c1-25(2)18-13-8-9-26(19(27)14-10-16(20)24-23-14)11-15(13)21-17(22-18)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H3,20,23,24)
• InChIKey: PODSNEQAPWEYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 7-[(5-amino-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.634383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2465217
• LogD (pH = 7.4): 2.280345
• Log P: 2.281043
• Molar Refractivity: 116.4164 cm^3
• Polarizability: 38.805862 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.26
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3