1-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one

• ChemBase ID: 704983
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(cc(n1)C)CNc1c2c(nc(n1)C)CCN(C(=O)COC)CC2)C
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)c(NCc1cc(nn1C)C)nc(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-14(23(3)22-12)10-19-18-15-5-7-24(17(25)11-26-4)8-6-16(15)20-13(2)21-18/h9H,5-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: IAWQUSQNKQTTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethanone
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-(methoxyacetyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.61717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10773596
• LogD (pH = 7.4): 0.27206334
• Log P: 0.2798998
• Molar Refractivity: 112.5931 cm^3
• Polarizability: 37.297363 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.25
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5