3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase ID: 661594
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)N1CCCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-13-21-16(23-22-13)4-5-17(26)24-10-6-14-15(7-11-24)19-12-20-18(14)25-8-2-3-9-25/h12H,2-11H2,1H3,(H,21,22,23)
• InChIKey: JCLQPQQELVRCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• Synonyms: 7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0838592
• LogD (pH = 7.4): 1.121443
• Log P: 1.1298143
• Molar Refractivity: 101.5403 cm^3
• Polarizability: 36.992874 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.25
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4