6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 357629
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(N(CC3CC3)CCC1)C(C)C)c2)C)N
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(C)c2c(c1)sc(n2)N)C
• InChI: InChI=1S/C21H30N4OS/c1-13(2)17-12-25(8-4-7-24(17)11-15-5-6-15)20(26)16-9-14(3)19-18(10-16)27-21(22)23-19/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H2,22,23)
• InChIKey: MAERVEPLBOKIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.37922317
• LogD (pH = 7.4): 1.753057
• Log P: 3.7719364
• Molar Refractivity: 111.4873 cm^3
• Polarizability: 43.51457 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.790663
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.13
• LOG S: -4.69
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3