2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 530585
• Molecular Formular: C16H22N8OS
• Molecular Mass: 374.46388
• Monoisotopic Mass: 374.16372836
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CSc1nc(n[nH]1)N)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C16H22N8OS/c1-10-18-12-8-24(13(25)9-26-16-20-15(17)21-22-16)7-4-11(12)14(19-10)23-5-2-3-6-23/h2-9H2,1H3,(H3,17,20,21,22)
• InChIKey: ZNXWIPGGEHQBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 5-{[2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1717501
• LogD (pH = 7.4): 1.344873
• Log P: 1.3476353
• Molar Refractivity: 104.6177 cm^3
• Polarizability: 37.554455 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.25
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 4