N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 754984
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCc2c(ncnc2CC1)NCCCC
• Canonical SMILES: CCCCNc1ncnc2c1CCN(CC2)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H27N5OS/c1-3-4-7-18-16-13-5-8-22(9-6-14(13)19-11-20-16)17(23)15-10-24-12-21(15)2/h11,15H,3-10,12H2,1-2H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: LFALUBRIHOIVJW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-butyl-7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-butyl-7-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.66058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1268755
• LogD (pH = 7.4): 1.3341167
• Log P: 1.3371905
• Molar Refractivity: 100.879 cm^3
• Polarizability: 37.959557 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.73
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5