N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 779058
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: n1c(nc2c(c1NCCc1nc3c(s1)CCC3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)c(NCCc1sc3c(n1)CCC3)nc(n2)C1CC1
• InChI: InChI=1S/C19H25N5S/c1-2-15-16(3-1)25-17(22-15)8-11-21-19-13-6-9-20-10-7-14(13)23-18(24-19)12-4-5-12/h12,20H,1-11H2,(H,21,23,24)
• InChIKey: FBVFVVYUOSKQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-cyclopropyl-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25030854
• LogD (pH = 7.4): 0.9548621
• Log P: 3.0785606
• Molar Refractivity: 102.2309 cm^3
• Polarizability: 38.009624 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.17
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5