5-chloro-2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase ID: 443659
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-20(2)15-11-5-6-21(8-13(11)18-9-19-15)16(23)12-4-3-10(17)7-14(12)22/h3-4,7,9,22H,5-6,8H2,1-2H3
• InChIKey: BNJKZMXCDBRTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC Traditional name: 5-chloro-2-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• Synonyms: 5-chloro-2-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4299846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8206613
• LogD (pH = 7.4): 2.5629706
• Log P: 2.8465421
• Molar Refractivity: 90.5219 cm^3
• Polarizability: 33.10656 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.56
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2