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

• ChemBase ID: 625646
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCCc1nccn1C
• InChI: InChI=1S/C16H24N6/c1-21-11-9-18-15(21)4-3-10-22(2)16-13-5-7-17-8-6-14(13)19-12-20-16/h9,11-12,17H,3-8,10H2,1-2H3
• InChIKey: YXRAHKSXSORABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0772982
• LogD (pH = 7.4): -1.1762832
• Log P: 1.0974784
• Molar Refractivity: 89.4447 cm^3
• Polarizability: 33.13921 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -1.82
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5