2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-[1-(propan-2-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 639584
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1nc(cc(=O)[nH]1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1cc(=O)[nH]c(n1)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C22H29N5O/c1-14(2)26-7-5-17(6-8-26)18-11-22(28)25-21(24-18)12-27-13-23-19-9-15(3)16(4)10-20(19)27/h9-11,13-14,17H,5-8,12H2,1-4H3,(H,24,25,28)
• InChIKey: USKQPKMVFFYCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-[1-(propan-2-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-6-(1-isopropylpiperidin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-6-(1-isopropylpiperidin-4-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1617072
• LogD (pH = 7.4): 0.66885793
• Log P: 1.951737
• Molar Refractivity: 113.2452 cm^3
• Polarizability: 43.887173 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.98
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4