N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 372768
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C20H27N5O/c1-21-20-23-12-17(13-24-20)14-25(2)19(26)18-5-3-4-16(11-18)10-15-6-8-22-9-7-15/h3-5,11-13,15,22H,6-10,14H2,1-2H3,(H,21,23,24)
• InChIKey: SKHSXWKUVOBYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.459827
• LogD (pH = 7.4): -1.0012786
• Log P: 1.7733988
• Molar Refractivity: 106.3685 cm^3
• Polarizability: 39.393665 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.56
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6