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

• ChemBase ID: 361370
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(nc2c(n1C)cccc2)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6/c1-23(11-17-22-15-5-3-4-6-16(15)24(17)2)18-13-7-9-19-10-8-14(13)20-12-21-18/h3-6,12,19H,7-11H2,1-2H3
• InChIKey: XJZWSSCQOZPRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): -1.2971547
• LogD (pH = 7.4): -0.10219526
• Log P: 1.9765326
• Molar Refractivity: 95.946 cm^3
• Polarizability: 37.04689 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.94
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3