2-(propan-2-yl)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase ID: 511041
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(nccc1C(=O)NCC1CN(Cc2ncccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-14(2)18-21-9-6-17(23-18)19(25)22-11-15-7-10-24(12-15)13-16-5-3-4-8-20-16/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,22,25)
• InChIKey: DXFSJERKUYLBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 2-isopropyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9893055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20215371
• LogD (pH = 7.4): 1.4729161
• Log P: 1.8794371
• Molar Refractivity: 97.654 cm^3
• Polarizability: 37.366154 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: 0.97
• LOG S: -1.2
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6