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

• ChemBase ID: 416560
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(c(nc(cc1C)C)OC)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: COc1nc(C)cc(c1CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11-8-12(2)22-17(23-3)14(11)9-19-16-13-4-6-18-7-5-15(13)20-10-21-16/h8,10,18H,4-7,9H2,1-3H3,(H,19,20,21)
• InChIKey: FSYIZILAFMSGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.061497
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5879931
• LogD (pH = 7.4): -0.46090034
• Log P: 1.6220716
• Molar Refractivity: 92.8295 cm^3
• Polarizability: 34.266365 Å^3
• Polar Surface Area: 71.96 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: 1.69
• LOG S: -1.92
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4