4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 612359
• Molecular Formular: C12H19N5O2S
• Molecular Mass: 297.37656
• Monoisotopic Mass: 297.12594587
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNCC3)N)CC1
• Canonical SMILES: Nc1nc(N2CCS(=O)(=O)CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H19N5O2S/c13-12-15-10-2-4-14-3-1-9(10)11(16-12)17-5-7-20(18,19)8-6-17/h14H,1-8H2,(H2,13,15,16)
• InChIKey: KOZUXTQGXSTKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(1,1-dioxidothiomorpholin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.51396
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.5460715
• LogD (pH = 7.4): -2.8020995
• Log P: -0.8208243
• Molar Refractivity: 78.4474 cm^3
• Polarizability: 29.69852 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.89
• LOG S: 0.53
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 1