N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 727056
• Molecular Formular: C22H25N7O
• Molecular Mass: 403.4802
• Monoisotopic Mass: 403.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2nnc(c3c2cccc3)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C22H25N7O/c1-14-15-7-3-4-8-16(15)20(27-26-14)29-12-9-18-17(13-29)19(25-22(23-2)24-18)21(30)28-10-5-6-11-28/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,23,24,25)
• InChIKey: IYAOKLBLJAUGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060709
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6433005
• LogD (pH = 7.4): 1.7101092
• Log P: 1.7110308
• Molar Refractivity: 119.7375 cm^3
• Polarizability: 43.92837 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -3.49
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3