N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 746881
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H22N6O2/c1-26(12-17-14-7-3-2-4-8-16(14)24-25-17)20(28)15-11-22-18(23-19(15)27)13-6-5-9-21-10-13/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,24,25)(H,22,23,27)
• InChIKey: LNLDZVVESQVHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.740465
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1136541
• LogD (pH = 7.4): 3.1214457
• Log P: 3.1217425
• Molar Refractivity: 117.0352 cm^3
• Polarizability: 39.784534 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -3.32
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4