N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 483790
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1c2c([nH]c1CCCNc1nc(nc3c1CCNC3)C)ccc(c2C)C
• Canonical SMILES: Cc1nc(NCCCc2[nH]c3c(n2)c(C)c(cc3)C)c2c(n1)CNCC2
• InChI: InChI=1S/C20H26N6/c1-12-6-7-16-19(13(12)2)26-18(25-16)5-4-9-22-20-15-8-10-21-11-17(15)23-14(3)24-20/h6-7,21H,4-5,8-11H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: MFBQQEGXWXJSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3509913
• LogD (pH = 7.4): 2.4200022
• Log P: 3.1361382
• Molar Refractivity: 106.2763 cm^3
• Polarizability: 40.578632 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.59
• LOG S: -2.96
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5