N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 355737
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Cc1nc(NCc2n[nH]c3c2CCCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-12-21-15-8-10-19-9-7-14(15)18(22-12)20-11-17-13-5-3-2-4-6-16(13)23-24-17/h19H,2-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: PLNUQCSVEUARAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421824
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0171208
• LogD (pH = 7.4): 0.22528963
• Log P: 2.3551903
• Molar Refractivity: 98.4813 cm^3
• Polarizability: 36.008915 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -2.53
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3