N-[(1-ethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 521886
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1n(c2c(c1CNc1c3c(ncn1)CCNCC3)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H22N6/c1-2-24-17-6-4-3-5-13(17)16(23-24)11-20-18-14-7-9-19-10-8-15(14)21-12-22-18/h3-6,12,19H,2,7-11H2,1H3,(H,20,21,22)
• InChIKey: HOUYBAYVEKVUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.027184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5400004
• LogD (pH = 7.4): -0.43909484
• Log P: 1.643184
• Molar Refractivity: 108.0345 cm^3
• Polarizability: 37.042023 Å^3
• Polar Surface Area: 67.66 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: 1.91
• LOG S: -2.17
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4