[(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 364963
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-19-18-20-8-14(9-21-18)17(25)23-11-15(16(12-23)13-24)10-22-6-4-3-5-7-22/h8-9,15-16,24H,2-7,10-13H2,1H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: IVEIYOJYQXJIQW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5567548
• LogD (pH = 7.4): -2.1136498
• Log P: -0.239288
• Molar Refractivity: 100.4953 cm^3
• Polarizability: 37.16099 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -2.35
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6