N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 746900
• Molecular Formular: C18H28N4
• Molecular Mass: 300.44172
• Monoisotopic Mass: 300.23139692
• SMILES: c1(nc(nc2c1CCNC2)C)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNc1nc(C)nc2c1CCNC2)/CCC=C(C)C
• InChI: InChI=1S/C18H28N4/c1-13(2)6-5-7-14(3)8-11-20-18-16-9-10-19-12-17(16)21-15(4)22-18/h6,8,19H,5,7,9-12H2,1-4H3,(H,20,21,22)/b14-8+
• InChIKey: UNVOIDFYNJQWQU-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.33075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0751535
• LogD (pH = 7.4): 2.8125298
• Log P: 3.4153602
• Molar Refractivity: 96.8102 cm^3
• Polarizability: 35.633884 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -3.67
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6