2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 691082
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cc1nc(NCCc2[nH]nc3c2CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-12-21-15-7-10-19-9-6-14(15)18(22-12)20-11-8-17-13-4-2-3-5-16(13)23-24-17/h19H,2-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: YWKORSMRUCLGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.168348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4591494
• LogD (pH = 7.4): -0.20705725
• Log P: 1.9244872
• Molar Refractivity: 98.6901 cm^3
• Polarizability: 35.931545 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.94
• LOG S: -2.23
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4