N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 698905
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2cn3c(n2)scc3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-13(5-3-1)17-23-16-11-20-7-6-15(16)18(24-17)21-10-14-12-25-8-9-26-19(25)22-14/h1-5,8-9,12,20H,6-7,10-11H2,(H,21,23,24)
• InChIKey: OYWYISREQIVGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.790892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52312356
• LogD (pH = 7.4): 2.288332
• Log P: 3.0883155
• Molar Refractivity: 126.2209 cm^3
• Polarizability: 39.26142 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -2.95
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4