N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 334868
• Molecular Formular: C17H17N7OS
• Molecular Mass: 367.42818
• Monoisotopic Mass: 367.1215292
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2c(nns2)C)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCc1snnc1C
• InChI: InChI=1S/C17H17N7OS/c1-11-15(26-23-22-11)8-19-16-13-4-6-24(9-14(13)20-10-21-16)17(25)12-3-2-5-18-7-12/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,20,21)
• InChIKey: FOAZVPKUEKCWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.369259
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5937261
• LogD (pH = 7.4): 0.61980504
• Log P: 0.62014496
• Molar Refractivity: 100.6307 cm^3
• Polarizability: 36.192375 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -3.22
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 4