4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 584786
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c12c(ncn(c1=O)C[C@@H]1Oc3c(CC1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-19-17-14-7-8-20-9-16(14)25-18(17)21-11-22(19)10-13-6-5-12-3-1-2-4-15(12)24-13/h1-4,11,13,20H,5-10H2/t13-/m1/s1
• InChIKey: VERFPBYXHHCMBI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-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-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20148969
• LogD (pH = 7.4): 1.9279678
• Log P: 2.8138063
• Molar Refractivity: 98.5365 cm^3
• Polarizability: 36.744576 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.58
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2