4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 315936
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1c(N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O3/c1-11-7-16(21-18(19)20-11)22-6-2-3-13(9-22)17(23)12-4-5-14-15(8-12)25-10-24-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H2,19,20,21)
• InChIKey: BAAJZRMSWKSTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: [1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl](1,3-benzodioxol-5-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.186527
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4641859
• LogD (pH = 7.4): 1.4727094
• Log P: 2.3399577
• Molar Refractivity: 94.5142 cm^3
• Polarizability: 35.03695 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.33
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 3