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

• ChemBase ID: 518359
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1c(c2c(nc1c1ncccc1)CCN(CC2)C)NCc1nc([nH]n1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1n[nH]c(n1)C)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-12-21-16(25-24-12)11-20-17-13-6-9-26(2)10-7-14(13)22-18(23-17)15-5-3-4-8-19-15/h3-5,8H,6-7,9-11H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: XWNSLGONVLEWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.155499
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7938483
• LogD (pH = 7.4): 0.97641623
• Log P: 1.7340796
• Molar Refractivity: 113.5668 cm^3
• Polarizability: 38.03187 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -2.11
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4