4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 386175
• Molecular Formular: C17H30N4S
• Molecular Mass: 322.5119
• Monoisotopic Mass: 322.21911798
• SMILES: N1(C(CN(Cc2nc(sc2)NC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CNc1scc(n1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H30N4S/c1-13(2)16-11-20(10-15-12-22-17(18-3)19-15)7-4-8-21(16)9-14-5-6-14/h12-14,16H,4-11H2,1-3H3,(H,18,19)
• InChIKey: LMSZPGVIYTUDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7250967
• LogD (pH = 7.4): -0.087129645
• Log P: 2.8036623
• Molar Refractivity: 95.2259 cm^3
• Polarizability: 36.60723 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.51
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 6