1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase ID: 481261
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)O)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)10-16(23)14-6-8-22(9-7-14)17(24)15-11-19-18(21(4)5)20-13(15)3/h11-12,14,16,23H,6-10H2,1-5H3
• InChIKey: ZPWGYLJWIHBOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.714303
• LogD (pH = 7.4): 1.7152612
• Log P: 1.7152735
• Molar Refractivity: 97.1949 cm^3
• Polarizability: 36.277832 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.24
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5