1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase ID: 493267
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(ncc(C(=O)N2CCN(C3CCCC3)CCC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(16-14-20-19(21-15-16)24-10-12-26-13-11-24)23-7-3-6-22(8-9-23)17-4-1-2-5-17/h14-15,17H,1-13H2
• InChIKey: SZRUJTRXNBCNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8399125
• LogD (pH = 7.4): -0.1313716
• Log P: 1.1778384
• Molar Refractivity: 102.3719 cm^3
• Polarizability: 38.346844 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.73
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3