(1r,4r)-4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol

• ChemBase ID: 634980
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C17H25N5O/c1-3-10-22-11-15(12(2)21-22)16-8-9-18-17(20-16)19-13-4-6-14(23)7-5-13/h8-9,11,13-14,23H,3-7,10H2,1-2H3,(H,18,19,20)/t13-,14-
• InChIKey: JIYCHYFMTLQSFY-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}cyclohexan-1-ol
• Synonyms: trans-4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0831835
• LogD (pH = 7.4): 2.0854588
• Log P: 2.0854878
• Molar Refractivity: 103.0775 cm^3
• Polarizability: 35.588448 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.11
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 8