N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 537619
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2cnc(nc2)NC)CC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N7O2/c1-18-17-20-9-13(10-21-17)16(26)19-8-12-3-5-24(6-4-12)14-7-15(25)23(2)22-11-14/h7,9-12H,3-6,8H2,1-2H3,(H,19,26)(H,18,20,21)
• InChIKey: HATHMKAMLVRYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: 2-(methylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7279215
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8249182
• LogD (pH = 7.4): -0.82482165
• Log P: -0.8248202
• Molar Refractivity: 101.67 cm^3
• Polarizability: 36.053898 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: -2.06
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5