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

• ChemBase ID: 565339
• Molecular Formular: C19H26N6OS
• Molecular Mass: 386.51434
• Monoisotopic Mass: 386.18888048
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1nc(sc1)CC)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1csc(n1)CC
• InChI: InChI=1S/C19H26N6OS/c1-3-16-21-13(12-27-16)10-24-9-6-15-14(11-24)17(23-19(20-2)22-15)18(26)25-7-4-5-8-25/h12H,3-11H2,1-2H3,(H,20,22,23)
• InChIKey: JHCLZOKFLQQGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3515977
• LogD (pH = 7.4): 1.5863968
• Log P: 1.5903869
• Molar Refractivity: 108.5438 cm^3
• Polarizability: 40.082596 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: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.96
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5