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

• ChemBase ID: 628878
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1[nH]c2c(c1CNc1nc(c3cnccc3)ccn1)CCCCC2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20N6/c1-2-6-14-16(7-3-1)23-24-17(14)12-21-18-20-10-8-15(22-18)13-5-4-9-19-11-13/h4-5,8-11H,1-3,6-7,12H2,(H,23,24)(H,20,21,22)
• InChIKey: KTVLLADLBAQXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7614698
• LogD (pH = 7.4): 2.787408
• Log P: 2.7877483
• Molar Refractivity: 95.3619 cm^3
• Polarizability: 36.302624 Å^3
• Polar Surface Area: 79.38 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: 2.81
• LOG S: -4.04
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4