2-cyclopropyl-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase ID: 640053
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C17H20N6O2/c24-15-13(10-20-14(22-15)11-2-3-11)16(25)23-8-4-12(5-9-23)21-17-18-6-1-7-19-17/h1,6-7,10-12H,2-5,8-9H2,(H,18,19,21)(H,20,22,24)
• InChIKey: SMZJBUYNKPIVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-5-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891575
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5505339
• LogD (pH = 7.4): 1.5535808
• Log P: 1.553758
• Molar Refractivity: 94.2372 cm^3
• Polarizability: 34.188404 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.49
• LOG S: -2.57
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4