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

• ChemBase ID: 786166
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N6/c1-13-4-3-5-16-18(13)24-17(23-16)8-11-25(2)19-14-6-9-20-10-7-15(14)21-12-22-19/h3-5,12,20H,6-11H2,1-2H3,(H,23,24)
• InChIKey: NMSUTPMOFNRAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4886857
• LogD (pH = 7.4): 0.38799578
• Log P: 2.5032907
• Molar Refractivity: 100.7899 cm^3
• Polarizability: 38.815254 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4