6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 521345
• Molecular Formular: C18H23N7O2S
• Molecular Mass: 401.48592
• Monoisotopic Mass: 401.16339401
• SMILES: c1(C(=O)N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)c(nns1)CC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1snnc1CC
• InChI: InChI=1S/C18H23N7O2S/c1-3-12-15(28-23-22-12)17(27)25-9-6-13-11(10-25)14(21-18(19-2)20-13)16(26)24-7-4-5-8-24/h3-10H2,1-2H3,(H,19,20,21)
• InChIKey: FAMMABAKXGQVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846157
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9361798
• LogD (pH = 7.4): 0.9362001
• Log P: 0.9362004
• Molar Refractivity: 108.4196 cm^3
• Polarizability: 38.90572 Å^3
• Polar Surface Area: 104.21 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: -1.46
• LOG S: -2.19
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 4