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

• ChemBase ID: 646276
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n1(c(cc(n1)C)CNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCc2cc(nn2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H26N6O/c1-4-24-11-16-20-15-6-8-18-7-5-14(15)17(21-16)19-10-13-9-12(2)22-23(13)3/h9,18H,4-8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: SPTSQJVBCOEJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.09169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.369852
• LogD (pH = 7.4): -1.1687329
• Log P: 0.9086512
• Molar Refractivity: 107.7758 cm^3
• Polarizability: 35.66636 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -1.23
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 6