N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 507328
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12c(sc3c2CCNC3)ncnc1N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H25N5OS/c1-2-6-23(7-3-1)14-10-24-9-13(14)22-17-16-12-4-5-19-8-15(12)25-18(16)21-11-20-17/h11,13-14,19H,1-10H2,(H,20,21,22)/t13-,14-/m0/s1
• InChIKey: HULHOZLKFHVXHF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.108633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8049574
• LogD (pH = 7.4): -0.525119
• Log P: 1.8611791
• Molar Refractivity: 101.44 cm^3
• Polarizability: 38.769436 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -2.7
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3