{1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 351308
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15-16(2)20-18(22-9-4-5-10-22)21-17(15)23-11-6-7-19(13-23,14-24)8-12-25-3/h24H,4-14H2,1-3H3
• InChIKey: GIKWOUJBXVQVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9297745
• LogD (pH = 7.4): 2.256937
• Log P: 2.553241
• Molar Refractivity: 103.08 cm^3
• Polarizability: 38.14243 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.0
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6