2-[3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-indol-1-yl]propanoic acid

• ChemBase ID: 703040
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(cc(c2c1cccc2)CN1CCc2c(=O)n(c(nc2CC1)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c2c1cccc2)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C22H26N4O3/c1-14(22(28)29)26-13-16(17-6-4-5-7-20(17)26)12-25-10-8-18-19(9-11-25)23-15(2)24(3)21(18)27/h4-7,13-14H,8-12H2,1-3H3,(H,28,29)
• InChIKey: AGKURANMHIUQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-indol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[3-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)indol-1-yl]propanoic acid
• Synonyms: 2-{3-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-1H-indol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1350985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0905831
• LogD (pH = 7.4): -1.079429
• Log P: -1.0773858
• Molar Refractivity: 112.0012 cm^3
• Polarizability: 43.579132 Å^3
• Polar Surface Area: 78.14 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: -0.38
• LOG S: -3.06
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4