1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 530120
• Molecular Formular: C18H26N4S
• Molecular Mass: 330.49084
• Monoisotopic Mass: 330.18781785
• SMILES: n1c(nccc1CN1CCN(Cc2sccc2)CCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C18H26N4S/c1-15(2)18-19-7-6-16(20-18)13-21-8-4-9-22(11-10-21)14-17-5-3-12-23-17/h3,5-7,12,15H,4,8-11,13-14H2,1-2H3
• InChIKey: PMLGAYPCWKJMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23954995
• LogD (pH = 7.4): 1.9704309
• Log P: 3.368781
• Molar Refractivity: 96.9866 cm^3
• Polarizability: 37.443375 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -1.83
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5