3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 840216
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S1(=O)(=O)CC(CNc2nc(nc3c2CCNCC3)c2ccncc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c24-26(25)10-5-13(12-26)11-21-18-15-3-8-20-9-4-16(15)22-17(23-18)14-1-6-19-7-2-14/h1-2,6-7,13,20H,3-5,8-12H2,(H,21,22,23)
• InChIKey: VQUBKTOJUQHVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0295093
• LogD (pH = 7.4): -1.6981083
• Log P: 0.22552413
• Molar Refractivity: 113.1668 cm^3
• Polarizability: 39.719437 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.59
• LOG S: -0.41
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 4