1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 637371
• Molecular Formular: C18H25N5S
• Molecular Mass: 343.4896
• Monoisotopic Mass: 343.18306683
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H25N5S/c1-3-15(24-12-1)13-22-8-2-9-23(11-10-22)18-16-4-6-19-7-5-17(16)20-14-21-18/h1,3,12,14,19H,2,4-11,13H2
• InChIKey: NQJMMWZMAMDWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8509645
• LogD (pH = 7.4): -1.0040157
• Log P: 2.2133927
• Molar Refractivity: 100.6172 cm^3
• Polarizability: 37.771263 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.64
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3