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

• ChemBase ID: 654743
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(nc2c(c1NCCc1sc(cc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccc(s1)C)N(C)C
• InChI: InChI=1S/C18H25N5OS/c1-12-5-6-14(25-12)7-9-19-17-15-8-10-23(13(2)24)11-16(15)20-18(21-17)22(3)4/h5-6H,7-11H2,1-4H3,(H,19,20,21)
• InChIKey: MGBBMLWOAFHXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.694582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.176237
• LogD (pH = 7.4): 2.7493284
• Log P: 2.765329
• Molar Refractivity: 104.6297 cm^3
• Polarizability: 37.80763 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.65
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5