N'1-[(3R,4S)-4-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 603919
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(c3ncncc3CCC)C2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CCCc1cncnc1N1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-4-5-13-8-21-11-22-16(13)24-9-14(12(2)3)15(10-24)23-18(26)19(6-7-19)17(20)25/h8,11-12,14-15H,4-7,9-10H2,1-3H3,(H2,20,25)(H,23,26)/t14-,15+/m1/s1
• InChIKey: NQLGJDZHRXNCFU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(3R,4S)-4-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(3R,4S)-4-isopropyl-1-(5-propylpyrimidin-4-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(3R*,4S*)-4-isopropyl-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9217477
• LogD (pH = 7.4): 2.0543256
• Log P: 2.056332
• Molar Refractivity: 100.6734 cm^3
• Polarizability: 38.202076 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.76
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7