2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 857412
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: N1(C(=O)c2ncsc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(c1cscn1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N5OS/c23-16(15-11-24-12-20-15)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,11-14H,2-4,7-10H2
• InChIKey: CDERHWQZSWRJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[1-(1,3-thiazol-4-ylcarbonyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7054864
• LogD (pH = 7.4): 1.7077105
• Log P: 1.707739
• Molar Refractivity: 94.5621 cm^3
• Polarizability: 35.053375 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -4.37
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3