5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 409247
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(N2CC(CC2)O)ccn1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H22N6O2/c1-22-14-4-3-12(9-15(14)23(2)18(22)26)10-20-17-19-7-5-16(21-17)24-8-6-13(25)11-24/h3-5,7,9,13,25H,6,8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: XERDBAKMBQVEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07167867
• LogD (pH = 7.4): 0.99512213
• Log P: 1.1485363
• Molar Refractivity: 101.2443 cm^3
• Polarizability: 36.646088 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.94
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4