N-(propan-2-yl)-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 774596
• Molecular Formular: C19H25N7S
• Molecular Mass: 383.5137
• Monoisotopic Mass: 383.18921484
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)NC(C)C)CC1)Cc1ncsc1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C19H25N7S/c1-14(2)24-17-9-18(22-12-21-17)25-6-3-15(4-7-25)19-20-5-8-26(19)10-16-11-27-13-23-16/h5,8-9,11-15H,3-4,6-7,10H2,1-2H3,(H,21,22,24)
• InChIKey: YRPMYJCYDLYQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19377579
• LogD (pH = 7.4): 2.2750828
• Log P: 2.5555663
• Molar Refractivity: 110.5263 cm^3
• Polarizability: 40.28609 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.15
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6