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

• ChemBase ID: 853806
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c12c(ncnc1CCNCC2)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5O/c1-11-8-19-15(12(2)16(11)23-3)9-20-17-13-4-6-18-7-5-14(13)21-10-22-17/h8,10,18H,4-7,9H2,1-3H3,(H,20,21,22)
• InChIKey: OWYZPNXYVABCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.147896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2162423
• LogD (pH = 7.4): -0.6049628
• Log P: 1.4911371
• Molar Refractivity: 92.4435 cm^3
• Polarizability: 34.264 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: 1.36
• LOG S: -1.64
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4