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

• ChemBase ID: 409257
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nc2c(c1NCc1n(nc(c1)C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H22N6O/c1-12-10-13(24(2)23-12)11-20-17-14-5-7-19-8-6-15(14)21-18(22-17)16-4-3-9-25-16/h3-4,9-10,19H,5-8,11H2,1-2H3,(H,20,21,22)
• InChIKey: UMHXQRHGXIAHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.030478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5914787
• LogD (pH = 7.4): -0.39328727
• Log P: 1.6873726
• Molar Refractivity: 119.7514 cm^3
• Polarizability: 36.600105 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -1.98
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4