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

• ChemBase ID: 586068
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(c2c(ncn1)CNCC2)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1ncnc2c1CCNC2)Cn1cncc1
• InChI: InChI=1S/C18H20N6/c1-2-4-14(5-3-1)17(11-24-9-8-20-13-24)23-18-15-6-7-19-10-16(15)21-12-22-18/h1-5,8-9,12-13,17,19H,6-7,10-11H2,(H,21,22,23)
• InChIKey: YBQQXOARRUKMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.149937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3289851
• LogD (pH = 7.4): 0.8514479
• Log P: 1.4878474
• Molar Refractivity: 95.4883 cm^3
• Polarizability: 35.5184 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.08
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5