1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 523139
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H22N6O2/c1-11-9-12(2)22(16(24)19-11)8-6-18-15-17-5-3-14(20-15)21-7-4-13(23)10-21/h3,5,9,13,23H,4,6-8,10H2,1-2H3,(H,17,18,20)
• InChIKey: GLQFZRMANMASRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724461
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2092022
• LogD (pH = 7.4): -0.13821526
• Log P: 0.02579334
• Molar Refractivity: 94.7652 cm^3
• Polarizability: 33.814194 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.18
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5