2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 608380
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: n1c(nc2c(c1NCCCSC)CCNCC2)C1CC1
• Canonical SMILES: CSCCCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C15H24N4S/c1-20-10-2-7-17-15-12-5-8-16-9-6-13(12)18-14(19-15)11-3-4-11/h11,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: BPMGDJBYGKYJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-cyclopropyl-N-[3-(methylthio)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0005989
• LogD (pH = 7.4): 0.19972794
• Log P: 2.3234541
• Molar Refractivity: 87.8253 cm^3
• Polarizability: 32.825054 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -1.8
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6