N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 360021
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H20N6O/c1-25(12-17-15-6-2-3-7-16(15)23-24-17)19(26)14-10-21-18(22-11-14)13-5-4-8-20-9-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,23,24)
• InChIKey: QNEPWAKAJJPVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-methyl-2-(3-pyridinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6961521
• LogD (pH = 7.4): 1.7044715
• Log P: 1.7045788
• Molar Refractivity: 110.1398 cm^3
• Polarizability: 37.322693 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.61
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4