methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})(pyrrolidin-3-ylmethyl)amine

• ChemBase ID: 856641
• Molecular Formular: C13H23N3S
• Molecular Mass: 253.40682
• Monoisotopic Mass: 253.16126875
• SMILES: n1c(scc1CN(CC1CNCC1)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)CC1CNCC1
• InChI: InChI=1S/C13H23N3S/c1-10(2)13-15-12(9-17-13)8-16(3)7-11-4-5-14-6-11/h9-11,14H,4-8H2,1-3H3
• InChIKey: CHGHNLVNDSMXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3109806
• LogD (pH = 7.4): -1.4700999
• Log P: 1.7228411
• Molar Refractivity: 73.2036 cm^3
• Polarizability: 28.75576 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.42
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5