N4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 789001
• Molecular Formular: C17H20ClN7
• Molecular Mass: 357.8406
• Monoisotopic Mass: 357.14687136
• SMILES: n1c(c2c(n1C)cccc2Cl)CNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(NCc2nn(c3c2c(Cl)ccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20ClN7/c1-25-14-4-2-3-11(18)15(14)13(24-25)9-21-16-10-5-7-20-8-6-12(10)22-17(19)23-16/h2-4,20H,5-9H2,1H3,(H3,19,21,22,23)
• InChIKey: HWDHYIVYUHDVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[(4-chloro-1-methylindazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.52183
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9299486
• LogD (pH = 7.4): -0.4370343
• Log P: 1.7402807
• Molar Refractivity: 112.7371 cm^3
• Polarizability: 38.20566 Å^3
• Polar Surface Area: 93.68 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: 2.08
• LOG S: -2.58
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 3