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

• ChemBase ID: 787146
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H21N7O/c1-25(2)18-13-8-9-26(10-14(13)21-11-22-18)19(27)16-15(17(20)24-23-16)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H3,20,23,24)
• InChIKey: BSOGANXNQGAUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.233682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4728014
• LogD (pH = 7.4): 1.4934119
• Log P: 1.4936875
• Molar Refractivity: 106.1415 cm^3
• Polarizability: 39.474792 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: -0.08
• LOG S: -3.09
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3