1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 789580
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H26N6O/c1-13-9-14(2)24(22-13)12-18(5-6-18)11-20-17-19-7-3-16(21-17)23-8-4-15(25)10-23/h3,7,9,15,25H,4-6,8,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: PBKVAXVMRZBXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.049420297
• LogD (pH = 7.4): 1.1240848
• Log P: 1.2903223
• Molar Refractivity: 111.0192 cm^3
• Polarizability: 36.41195 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.46
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6