1-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 356368
• Molecular Formular: C19H20N6OS
• Molecular Mass: 380.4667
• Monoisotopic Mass: 380.14193029
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1nc(cs1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1scc(n1)C)c1ccccn1
• InChI: InChI=1S/C19H20N6OS/c1-12-11-27-17(22-12)9-21-18-14-6-8-25(13(2)26)10-16(14)23-19(24-18)15-5-3-4-7-20-15/h3-5,7,11H,6,8-10H2,1-2H3,(H,21,23,24)
• InChIKey: WSKWUMGTUDDAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.376768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.846032
• LogD (pH = 7.4): 1.8475624
• Log P: 1.8475819
• Molar Refractivity: 115.4526 cm^3
• Polarizability: 39.72558 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.48
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4