N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase ID: 784916
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(ncc(CN2CC(CNC(=O)c3ncccc3)CC2)cn1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NCC1CCN(C1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)18-21-10-16(11-22-18)13-24-8-6-15(12-24)9-23-19(25)17-5-3-4-7-20-17/h3-5,7,10-11,14-15H,6,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: VOKWQQGCUPRJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6000654
• LogD (pH = 7.4): 1.1464149
• Log P: 1.7203265
• Molar Refractivity: 98.1762 cm^3
• Polarizability: 37.363873 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.2
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6