4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase ID: 558387
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CN(c1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H27N7/c1-23(2)18-21-16-10-19-6-5-15(16)17(22-18)25-8-3-4-14(12-25)11-24-9-7-20-13-24/h7,9,13-14,19H,3-6,8,10-12H2,1-2H3
• InChIKey: LTXFCOVJRFKUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• Synonyms: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2222627
• LogD (pH = 7.4): 0.9655954
• Log P: 1.636022
• Molar Refractivity: 101.9661 cm^3
• Polarizability: 37.38794 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.54
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 4