1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 554641
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-18-16-19-11-14(12-20-16)15(23)22-9-5-17(24,6-10-22)13-21-7-3-4-8-21/h11-12,24H,2-10,13H2,1H3,(H,18,19,20)
• InChIKey: XTVLVMHWUJJNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-(1-pyrrolidinylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9090073
• LogD (pH = 7.4): -2.8071597
• Log P: -0.47762972
• Molar Refractivity: 95.6565 cm^3
• Polarizability: 35.324722 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.63
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5