N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 513824
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C18H23N5O/c1-19-18-21-9-13(10-22-18)12-23(2)17(24)16-6-4-3-5-15(16)14-7-8-20-11-14/h3-6,9-10,14,20H,7-8,11-12H2,1-2H3,(H,19,21,22)
• InChIKey: XBMVAWZFFNLTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2741148
• LogD (pH = 7.4): -1.9078549
• Log P: 0.9622151
• Molar Refractivity: 97.0895 cm^3
• Polarizability: 35.709972 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.59
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5