1-(cyclopropylmethyl)-4-(6-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 453820
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)18-13-22(10-4-9-21(18)12-16-6-7-16)19(23)17-8-5-15(3)20-11-17/h5,8,11,14,16,18H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: PEHKNTYSUHQQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(6-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(6-methylpyridine-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(6-methyl-3-pyridinyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1938207
• LogD (pH = 7.4): 0.19250807
• Log P: 2.176663
• Molar Refractivity: 93.6363 cm^3
• Polarizability: 36.197414 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.46
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4