N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 697882
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O2S/c20-22(21,19-8-1-2-9-19)10-7-16-14-12-3-5-15-6-4-13(12)17-11-18-14/h11,15H,1-10H2,(H,16,17,18)
• InChIKey: WXWDTAKHKYZRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.548685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8520548
• LogD (pH = 7.4): -2.7512803
• Log P: -0.66774255
• Molar Refractivity: 87.5205 cm^3
• Polarizability: 33.35904 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -2.03
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4