N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 707940
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12c(ncnc1CCN(CC1COCC1)CC2)NCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCNc1ncnc2c1CCN(CC2)CC1COCC1
• InChI: InChI=1S/C19H28N6O/c1-15-10-23-25(11-15)8-5-20-19-17-2-6-24(12-16-4-9-26-13-16)7-3-18(17)21-14-22-19/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: XFQNAWRLOGNKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-7-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.520184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0836177
• LogD (pH = 7.4): -0.5427934
• Log P: 1.1785183
• Molar Refractivity: 115.8864 cm^3
• Polarizability: 38.628853 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -1.99
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6