4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 512095
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c12c(ncn(c1=O)C(c1n(ncc1)C)COC)sc1c2CCNC1
• Canonical SMILES: COCC(n1cnc2c(c1=O)c1CCNCc1s2)c1ccnn1C
• InChI: InChI=1S/C16H19N5O2S/c1-20-11(4-6-19-20)12(8-23-2)21-9-18-15-14(16(21)22)10-3-5-17-7-13(10)24-15/h4,6,9,12,17H,3,5,7-8H2,1-2H3
• InChIKey: DCVRARHNEGAZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: 0.7106584
• Molar Refractivity: 104.5107 cm^3
• Polarizability: 34.345016 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8999587
• LogD (pH = 7.4): -0.17319949

供应商提供(Chembridge)

• Log P: -0.53
• LOG S: -2.57
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1