N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 543687
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H25N7/c1-12-18(13(2)26(3)25-12)16-9-10-20-19(22-16)21-11-17-14-7-5-4-6-8-15(14)23-24-17/h9-10H,4-8,11H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: GIUUZMXHCMTRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7608845
• LogD (pH = 7.4): 2.7641702
• Log P: 2.7642124
• Molar Refractivity: 116.1634 cm^3
• Polarizability: 39.290047 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.53
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4