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

• ChemBase ID: 359104
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H24N6/c1-12-8-16-17(9-13(12)2)24-18(23-16)10-25(3)19-14-4-6-20-7-5-15(14)21-11-22-19/h8-9,11,20H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: PFNNUSJPLHHDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.952028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77622306
• LogD (pH = 7.4): 0.69441456
• Log P: 2.7796993
• Molar Refractivity: 101.1317 cm^3
• Polarizability: 38.81239 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -2.41
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3