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

• ChemBase ID: 653336
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1csc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C18H26N6OS/c1-11(2)17-20-13(10-26-17)8-19-16-14-6-7-24(12(3)25)9-15(14)21-18(22-16)23(4)5/h10-11H,6-9H2,1-5H3,(H,19,21,22)
• InChIKey: KWSGOUTWEHANCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.429565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4706748
• LogD (pH = 7.4): 2.0104864
• Log P: 2.0247772
• Molar Refractivity: 106.1464 cm^3
• Polarizability: 38.865204 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.18
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5