4-methyl-2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase ID: 590805
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1c(ccc(c1)C)O)CC2)N1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)O
• InChI: InChI=1S/C20H24N4O2/c1-13-5-6-18(25)16(11-13)20(26)24-10-7-15-17(12-24)21-14(2)22-19(15)23-8-3-4-9-23/h5-6,11,25H,3-4,7-10,12H2,1-2H3
• InChIKey: UOXIPCVXXKVCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC Traditional name: 4-methyl-2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• Synonyms: 4-methyl-2-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.526128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6186447
• LogD (pH = 7.4): 3.7606971
• Log P: 3.794617
• Molar Refractivity: 102.9237 cm^3
• Polarizability: 37.67048 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: 1.52
• LOG S: -2.49
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2