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

• ChemBase ID: 685710
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1ncc(cn1)OC)C2)NC
• Canonical SMILES: COc1cnc(nc1)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-19-17-22-14-5-8-25(18-20-9-12(27-2)10-21-18)11-13(14)15(23-17)16(26)24-6-3-4-7-24/h9-10H,3-8,11H2,1-2H3,(H,19,22,23)
• InChIKey: HCEXRAKDDGQODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060574
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7902088
• LogD (pH = 7.4): 0.790766
• Log P: 0.79077315
• Molar Refractivity: 103.7494 cm^3
• Polarizability: 37.243835 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.26
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 4